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

C17H13FN2O4 — CID 40503703

IUPAC(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H13FN2O4/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)/t16-/m0/s1
InChIKeyOFDDXNWIMRHVKC-INIZCTEOSA-N
MW328.30 g/mol
LogP2.69
Rot. Bonds3

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

(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 40503703) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID40503703
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H13FN2O4/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)/t16-/m0/s1
InChIKeyOFDDXNWIMRHVKC-INIZCTEOSA-N
XLogP2.69
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7645639
N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158098
N-(3-fluoro-4-methylphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491706
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503706
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133351
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
(5R)-N-cyclopropyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089743
3-(4-fluorophenyl)-N-[3-(methoxymethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133353
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-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7641643
3-(4-fluorophenyl)-N-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491778

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 40503703) is (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is OFDDXNWIMRHVKC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13FN2O4/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)/t16-/m0/s1.
What are the key properties of (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 328.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 40503703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).