(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide

C16H20N4O2S — CID 100816417

IUPAC(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)NCCCn2cnc3ccccc32)N1
InChIInChI=1S/C16H20N4O2S/c21-15-6-9-23-10-13(19-15)16(22)17-7-3-8-20-11-18-12-4-1-2-5-14(12)20/h1-2,4-5,11,13H,3,6-10H2,(H,17,22)(H,19,21)/t13-/m0/s1
InChIKeyGWVJXXMAWFOHIQ-ZDUSSCGKSA-N
MW332.43 g/mol
LogP1.16
Rot. Bonds5

About (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 100816417) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID100816417
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)NCCCn2cnc3ccccc32)N1
InChIInChI=1S/C16H20N4O2S/c21-15-6-9-23-10-13(19-15)16(22)17-7-3-8-20-11-18-12-4-1-2-5-14(12)20/h1-2,4-5,11,13H,3,6-10H2,(H,17,22)(H,19,21)/t13-/m0/s1
InChIKeyGWVJXXMAWFOHIQ-ZDUSSCGKSA-N
XLogP1.16
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-indol-1-ylpropyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 102553021
(2R)-N-[3-(benzimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 103813325
N-[3-(benzimidazol-1-yl)propyl]thian-3-amine
CID 62872143
N-[3-(6-methylindazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 102552029
5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
CID 71798018
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94491723
1-(benzenesulfonyl)-N-[3-(benzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 55408023
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
1-[3-(benzimidazol-1-yl)propyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 86994064
3-[3-(benzimidazol-1-yl)propyl]-1-(cyclobutylmethyl)-1-methylurea
CID 56787596

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 100816417) is (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)NCCCn2cnc3ccccc32)N1.
What is the InChIKey of (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is GWVJXXMAWFOHIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-15-6-9-23-10-13(19-15)16(22)17-7-3-8-20-11-18-12-4-1-2-5-14(12)20/h1-2,4-5,11,13H,3,6-10H2,(H,17,22)(H,19,21)/t13-/m0/s1.
What are the key properties of (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 100816417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).