(3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C12H13ClN2O2S — CID 95986372

IUPAC(3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2ccccc2Cl)N1
InChIInChI=1S/C12H13ClN2O2S/c13-8-3-1-2-4-9(8)15-12(17)10-7-18-6-5-11(16)14-10/h1-4,10H,5-7H2,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyQEBVRTGKECEMJP-JTQLQIEISA-N
MW284.77 g/mol
LogP1.90
Rot. Bonds2

About (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986372) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986372
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name(3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2ccccc2Cl)N1
InChIInChI=1S/C12H13ClN2O2S/c13-8-3-1-2-4-9(8)15-12(17)10-7-18-6-5-11(16)14-10/h1-4,10H,5-7H2,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyQEBVRTGKECEMJP-JTQLQIEISA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986372) is (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2ccccc2Cl)N1.
What is the InChIKey of (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is QEBVRTGKECEMJP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-8-3-1-2-4-9(8)15-12(17)10-7-18-6-5-11(16)14-10/h1-4,10H,5-7H2,(H,14,16)(H,15,17)/t10-/m0/s1.
What are the key properties of (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 284.77 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).