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

C13H22N2O2S — CID 95986444

IUPAC(3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)NCC2CCCCC2)N1
InChIInChI=1S/C13H22N2O2S/c16-12-6-7-18-9-11(15-12)13(17)14-8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKeyORSTWPJIUCRSCT-NSHDSACASA-N
MW270.40 g/mol
LogP1.30
Rot. Bonds3

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

(3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986444) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986444
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name(3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)NCC2CCCCC2)N1
InChIInChI=1S/C13H22N2O2S/c16-12-6-7-18-9-11(15-12)13(17)14-8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKeyORSTWPJIUCRSCT-NSHDSACASA-N
XLogP1.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986444) is (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)NCC2CCCCC2)N1.
What is the InChIKey of (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is ORSTWPJIUCRSCT-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O2S/c16-12-6-7-18-9-11(15-12)13(17)14-8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,17)(H,15,16)/t11-/m0/s1.
What are the key properties of (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 270.40 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(cyclohexylmethyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).