Oxathiapiprolin
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Basic Info
| Common Name | Oxathiapiprolin(F06314) |
| 2D Structure | |
| FRCD ID | F06314 |
| CAS Number | 1003318-67-9 |
| PubChem CID | 56945145 |
| Formula | C24H22F5N5O2S |
| IUPAC Name | 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone |
| InChI Key | IAQLCKZJGNTRDO-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 |
| Canonical SMILES | CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NOC(C4)C5=C(C=CC=C5F)F)C(F)(F)F |
| Isomeric SMILES | CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NOC(C4)C5=C(C=CC=C5F)F)C(F)(F)F |
| Synonyms |
1-(4-(4-((5RS)-5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl)-1-piperidyl)-2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethanone
Oxathiapiprolin
Oxathiapiprolin [ISO]
DPX-QGU42
DPX-QGU-42
SCHEMBL120216
CHEBI:83271
AKOS032954221
1003318-67-9
Ethanone, 1-(4-(4-(5-(2,6-difluorophenyl)-4,5-dihydro-3-isoxazolyl)-2-thiazolyl)-1-piperidinyl)-2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)-
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | N-acylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acylpiperidines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-acyl-piperidine - 2,4-disubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Pyrazole - Azole - Isoxazoline - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Carbonyl group - Alkyl halide - Organofluoride - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 539.525 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 5 |
| Complexity | 848 |
| Monoisotopic Mass | 539.141 |
| Exact Mass | 539.141 |
| XLogP | 4.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8335 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5364 |
| P-glycoprotein Substrate | Substrate | 0.6202 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7514 |
| Non-inhibitor | 0.6932 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5351 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6255 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7754 |
| CYP450 2D6 Substrate | Non-substrate | 0.7827 |
| CYP450 3A4 Substrate | Substrate | 0.6470 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7054 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6860 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8482 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6479 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5066 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7770 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8999 |
| Inhibitor | 0.6769 | |
| AMES Toxicity | Non AMES toxic | 0.5295 |
| Carcinogens | Non-carcinogens | 0.6953 |
| Fish Toxicity | High FHMT | 0.9925 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9777 |
| Honey Bee Toxicity | Low HBT | 0.8338 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5575 |
| Carcinogenicity (Three-class) | Non-required | 0.4569 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5063 | LogS |
| Caco-2 Permeability | 1.0648 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8579 | LD50, mol/kg |
| Fish Toxicity | 1.3107 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6950 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Citrus fruits | 0110000 | European Union | 0.01* | 11/07/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 11/07/2017 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 11/07/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 11/07/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 11/07/2017 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 11/07/2017 | |
| Others (2) | 0110990 | European Union | 0.01* | 11/07/2017 | |
| Tree nuts | 0120000 | European Union | 0.01* | 11/07/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 11/07/2017 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 11/07/2017 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 11/07/2017 | |
| Chestnuts | 0120040 | European Union | 0.01* | 11/07/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 11/07/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 11/07/2017 | |
| Macadamias | 0120070 | European Union | 0.01* | 11/07/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 11/07/2017 | |
| Pistachios | 0120100 | European Union | 0.01* | 11/07/2017 | |
| Walnuts | 0120110 | European Union | 0.01* | 11/07/2017 | |
| Others (2) | 0120990 | European Union | 0.01* | 11/07/2017 | |
| Pome fruits | 0130000 | European Union | 0.01* | 11/07/2017 |