N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H13ClN2O4 — CID 3158098

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C17H13ClN2O4/c18-11-3-1-10(2-4-11)13-8-16(24-20-13)17(21)19-12-5-6-14-15(7-12)23-9-22-14/h1-7,16H,8-9H2,(H,19,21)
InChIKeyGAWQMYDQKUFGDW-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.20
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 3158098) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID3158098
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C17H13ClN2O4/c18-11-3-1-10(2-4-11)13-8-16(24-20-13)17(21)19-12-5-6-14-15(7-12)23-9-22-14/h1-7,16H,8-9H2,(H,19,21)
InChIKeyGAWQMYDQKUFGDW-UHFFFAOYSA-N
XLogP3.20
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503703
(5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7645639
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158099
(5R)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7641643
N-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491428
3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 14998678
N-(1,3-benzodioxol-5-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3237410
(5R)-3-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7260064
N-(3-fluoro-4-methylphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491706
N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 55914234
methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate
CID 55670977
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503534

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 3158098) is N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is GAWQMYDQKUFGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-11-3-1-10(2-4-11)13-8-16(24-20-13)17(21)19-12-5-6-14-15(7-12)23-9-22-14/h1-7,16H,8-9H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 344.75 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 3158098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).