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

C12H12BrClN2O2S — CID 162656140

IUPAC(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Br)c2)N1
InChIInChI=1S/C12H12BrClN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyBYVAPGOEUAONCD-JTQLQIEISA-N
MW363.66 g/mol
LogP2.66
Rot. Bonds2

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

(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162656140) has the molecular formula C12H12BrClN2O2S and a molecular weight of 363.66 g/mol. Its IUPAC name is (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162656140
Molecular FormulaC12H12BrClN2O2S
Molecular Weight363.66 g/mol
Exact Mass361.95
IUPAC Name(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Br)c2)N1
InChIInChI=1S/C12H12BrClN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyBYVAPGOEUAONCD-JTQLQIEISA-N
XLogP2.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-N-(3-bromo-5-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

Related Compounds

(3R)-N-(3,5-dichlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162643926
(3S)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162645569
(3S)-N-(3,5-dibromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162647048
(3R)-N-(3,5-dibromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162647308
(3R)-N-(3-bromo-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162650549
(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162659228
(3R)-N-(3-chloro-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162660686
(3R)-N-(3-bromo-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162662065
(3R)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986374
(3S)-N-(3-bromophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986375
N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798046
(3R)-N-(3-chloro-4-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986400

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 162656140) is (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Br)c2)N1.
What is the InChIKey of (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is BYVAPGOEUAONCD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrClN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 363.66 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162656140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).