3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one

C14H17N3OS — CID 17461847

IUPAC3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
SMILESCc1ccc2nc(SC3CCCCNC3=O)[nH]c2c1
InChIInChI=1S/C14H17N3OS/c1-9-5-6-10-11(8-9)17-14(16-10)19-12-4-2-3-7-15-13(12)18/h5-6,8,12H,2-4,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyHQYZMUROHBXTIQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.63
Rot. Bonds2

About 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one

3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one (PubChem CID 17461847) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
PubChem CID17461847
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
SMILESCc1ccc2nc(SC3CCCCNC3=O)[nH]c2c1
InChIInChI=1S/C14H17N3OS/c1-9-5-6-10-11(8-9)17-14(16-10)19-12-4-2-3-7-15-13(12)18/h5-6,8,12H,2-4,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyHQYZMUROHBXTIQ-UHFFFAOYSA-N
XLogP2.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 7247501
(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 51458074
3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
CID 79142557
trans-(1R,2R)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentan-1-ol
CID 102735731
(3S)-3-[(5-methyl-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]azepan-2-one
CID 136675126
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
CID 42887118
6-methyl-2-(2-piperidin-2-ylethylsulfanyl)-1H-benzimidazole
CID 55126511
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79646456
1-cyclopentyl-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 104755571
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one (CID 17461847) is 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one is Cc1ccc2nc(SC3CCCCNC3=O)[nH]c2c1.
What is the InChIKey of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one?
The InChIKey is HQYZMUROHBXTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9-5-6-10-11(8-9)17-14(16-10)19-12-4-2-3-7-15-13(12)18/h5-6,8,12H,2-4,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one?
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one has a molecular weight of 275.38 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 17461847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).