(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H13Cl2FN2O3 — CID 1093568

IUPAC(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C17H13Cl2FN2O3/c1-24-14-6-5-9(18)7-12(14)21-17(23)15-8-13(22-25-15)16-10(19)3-2-4-11(16)20/h2-7,15H,8H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyKISGBXMEBBOKMQ-HNNXBMFYSA-N
MW383.21 g/mol
LogP4.27
Rot. Bonds4

About (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 1093568) has the molecular formula C17H13Cl2FN2O3 and a molecular weight of 383.21 g/mol. Its IUPAC name is (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID1093568
Molecular FormulaC17H13Cl2FN2O3
Molecular Weight383.21 g/mol
Exact Mass382.03
IUPAC Name(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C17H13Cl2FN2O3/c1-24-14-6-5-9(18)7-12(14)21-17(23)15-8-13(22-25-15)16-10(19)3-2-4-11(16)20/h2-7,15H,8H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyKISGBXMEBBOKMQ-HNNXBMFYSA-N
XLogP4.27
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158034
3-(2-chloro-6-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489524
3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489483
(5R)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093553
3-(2-chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158036
(5R)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093551
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491366
(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7259831
(5R)-3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093600
N-(5-chloro-2-methylphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427536
(5S)-3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093576
N-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493636

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 1093568) is (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is KISGBXMEBBOKMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O3/c1-24-14-6-5-9(18)7-12(14)21-17(23)15-8-13(22-25-15)16-10(19)3-2-4-11(16)20/h2-7,15H,8H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 383.21 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 1093568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).