N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

C18H13FN2O4S — CID 97280636

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C18H13FN2O4S/c19-13-3-1-2-12(8-13)18-21-15-9-11(4-5-16(15)25-18)17(22)20-14-6-7-26(23,24)10-14/h1-9,14H,10H2,(H,20,22)/t14-/m0/s1
InChIKeyJIHKNAYJFGTJCR-AWEZNQCLSA-N
MW372.38 g/mol
LogP2.67
Rot. Bonds3

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 97280636) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
PubChem CID97280636
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C18H13FN2O4S/c19-13-3-1-2-12(8-13)18-21-15-9-11(4-5-16(15)25-18)17(22)20-14-6-7-26(23,24)10-14/h1-9,14H,10H2,(H,20,22)/t14-/m0/s1
InChIKeyJIHKNAYJFGTJCR-AWEZNQCLSA-N
XLogP2.67
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-benzoxazole-5-carboxamide
CID 26336754
2-(3-fluorophenyl)-N-(4-methoxy-1-methylpyrrolidin-3-yl)-1,3-benzoxazole-5-carboxamide
CID 156605158
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
2-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42518502
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82305496
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide;hydrate
CID 21211890
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
4-tert-butyl-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23960249
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]methanone
CID 162432682
2-(3-fluorophenyl)-1,3-benzoxazole-5-sulfinic acid
CID 174517894
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
CID 28689369

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide (CID 97280636) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide is O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc2oc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is JIHKNAYJFGTJCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c19-13-3-1-2-12(8-13)18-21-15-9-11(4-5-16(15)25-18)17(22)20-14-6-7-26(23,24)10-14/h1-9,14H,10H2,(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 97280636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).