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

C12H13ClN2O2S — CID 162659228

IUPAC(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cccc(Cl)c2)N1
InChIInChI=1S/C12H13ClN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyHIFTXEMJTYXXDX-JTQLQIEISA-N
MW284.77 g/mol
LogP1.90
Rot. Bonds2

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

(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 162659228) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID162659228
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)Nc2cccc(Cl)c2)N1
InChIInChI=1S/C12H13ClN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyHIFTXEMJTYXXDX-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

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Related Compounds

N-(4-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 581511
N-(2-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 2992022
S-2-(3-chlorophenylamino)-2-oxoethyl carbamothioate
CID 873501
N-(3,5-dichlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 2978829
N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3161809
2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 3943573
(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
(3R)-N-(3-fluoro-5-iodophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162651908
(3R)-N-(3-bromo-5-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162656140
(3R)-N-(3-chloro-5-fluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162660686
2-[[2-(3,5-dichloroanilino)-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4965446

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 162659228) is (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)Nc2cccc(Cl)c2)N1.
What is the InChIKey of (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is HIFTXEMJTYXXDX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3-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-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 162659228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).