2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole

C19H28N4O2S — CID 97258168

IUPAC2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc([C@H]3CCCN(S(=O)(=O)N4CCCCCC4)C3)[nH]c2c1
InChIInChI=1S/C19H28N4O2S/c1-15-8-9-17-18(13-15)21-19(20-17)16-7-6-12-23(14-16)26(24,25)22-10-4-2-3-5-11-22/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeySCUREBOCNLNVDN-INIZCTEOSA-N
MW376.53 g/mol
LogP3.17
Rot. Bonds3

About 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole

2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole (PubChem CID 97258168) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole
PubChem CID97258168
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc([C@H]3CCCN(S(=O)(=O)N4CCCCCC4)C3)[nH]c2c1
InChIInChI=1S/C19H28N4O2S/c1-15-8-9-17-18(13-15)21-19(20-17)16-7-6-12-23(14-16)26(24,25)22-10-4-2-3-5-11-22/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeySCUREBOCNLNVDN-INIZCTEOSA-N
XLogP3.17
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]-6-methyl-1H-benzimidazole
CID 99837702
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
2-[1-(4-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-6-methyl-1H-benzimidazole
CID 75400510
1-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 47091224
(2S)-1-[(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-ol
CID 99851245
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole
CID 110404129
2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-1H-benzimidazole
CID 18148631
1-cyclopropyl-3-[3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-one
CID 84596082
N-cyclohexyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223963
(3S)-1-cyclopropyl-3-[(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]pyrrolidin-2-one
CID 129432836
2-[1-(2-fluorophenyl)sulfonylazetidin-3-yl]-6-methyl-1H-benzimidazole
CID 71783829
N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole (CID 97258168) is 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole is Cc1ccc2nc([C@H]3CCCN(S(=O)(=O)N4CCCCCC4)C3)[nH]c2c1.
What is the InChIKey of 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole?
The InChIKey is SCUREBOCNLNVDN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-15-8-9-17-18(13-15)21-19(20-17)16-7-6-12-23(14-16)26(24,25)22-10-4-2-3-5-11-22/h8-9,13,16H,2-7,10-12,14H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole?
2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole has a molecular weight of 376.53 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 97258168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).