(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C12H12F2N2O2S — CID 95986397

IUPAC(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2cc(F)ccc2F)N1
InChIInChI=1S/C12H12F2N2O2S/c13-7-1-2-8(14)9(5-7)16-12(18)10-6-19-4-3-11(17)15-10/h1-2,5,10H,3-4,6H2,(H,15,17)(H,16,18)/t10-/m1/s1
InChIKeyGZOGLLJMDZPWTL-SNVBAGLBSA-N
MW286.30 g/mol
LogP1.52
Rot. Bonds2

About (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986397) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986397
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC Name(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2cc(F)ccc2F)N1
InChIInChI=1S/C12H12F2N2O2S/c13-7-1-2-8(14)9(5-7)16-12(18)10-6-19-4-3-11(17)15-10/h1-2,5,10H,3-4,6H2,(H,15,17)(H,16,18)/t10-/m1/s1
InChIKeyGZOGLLJMDZPWTL-SNVBAGLBSA-N
XLogP1.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798034
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 100825016
(2S)-N-(2-amino-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 95039569
N-(2-bromo-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103754877
(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
N-(5-amino-2-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43600078
N-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119262947
N-(2,5-difluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214007
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986397) is (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@H](C(=O)Nc2cc(F)ccc2F)N1.
What is the InChIKey of (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is GZOGLLJMDZPWTL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12F2N2O2S/c13-7-1-2-8(14)9(5-7)16-12(18)10-6-19-4-3-11(17)15-10/h1-2,5,10H,3-4,6H2,(H,15,17)(H,16,18)/t10-/m1/s1.
What are the key properties of (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 286.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).