(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one

C17H23N3O2S — CID 40668059

IUPAC(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)N3CCCCCC3)[nH]c2c1
InChIInChI=1S/C17H23N3O2S/c1-12(16(21)20-9-5-3-4-6-10-20)23-17-18-14-8-7-13(22-2)11-15(14)19-17/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyZABRFHXXOSAKFD-LBPRGKRZSA-N
MW333.46 g/mol
LogP3.45
Rot. Bonds4

About (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one

(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one (PubChem CID 40668059) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
PubChem CID40668059
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
SMILESCOc1ccc2nc(S[C@@H](C)C(=O)N3CCCCCC3)[nH]c2c1
InChIInChI=1S/C17H23N3O2S/c1-12(16(21)20-9-5-3-4-6-10-20)23-17-18-14-8-7-13(22-2)11-15(14)19-17/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyZABRFHXXOSAKFD-LBPRGKRZSA-N
XLogP3.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 40511290
1-[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 40667918
N-(cyclopentylcarbamoyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 17449953
N-(cyclohexylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 42974172
N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
CID 76915209
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 79515202
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 84602064
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925541

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one (CID 40668059) is (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one is COc1ccc2nc(S[C@@H](C)C(=O)N3CCCCCC3)[nH]c2c1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is ZABRFHXXOSAKFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12(16(21)20-9-5-3-4-6-10-20)23-17-18-14-8-7-13(22-2)11-15(14)19-17/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one?
(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 333.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 40668059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).