N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide

C23H29N5O3S — CID 55973405

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C23H29N5O3S/c1-32(30,31)17-22-26-19-8-4-5-9-20(19)28(22)16-23(29)25-15-18-10-11-21(24-14-18)27-12-6-2-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15-17H2,1H3,(H,25,29)
InChIKeyAMSJGDAMZKIWLT-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.67
Rot. Bonds7

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 55973405) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
PubChem CID55973405
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C23H29N5O3S/c1-32(30,31)17-22-26-19-8-4-5-9-20(19)28(22)16-23(29)25-15-18-10-11-21(24-14-18)27-12-6-2-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15-17H2,1H3,(H,25,29)
InChIKeyAMSJGDAMZKIWLT-UHFFFAOYSA-N
XLogP2.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745515
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30889458
N-[(3-bromophenyl)methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 52572499
N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434
N-(furan-2-ylmethyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34317292
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-(6-pyrrolidin-1-yl-3-pyridinyl)methanamine
CID 56816229
N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 46662294
N-[[(1S,2R)-2-methylcyclopropyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 39601951
N-[1-(aminomethyl)cyclopentyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 119567768
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(2-phenylindol-1-yl)acetamide
CID 31007808
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55749931
2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid
CID 120522002

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide (CID 55973405) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide is CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is AMSJGDAMZKIWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-32(30,31)17-22-26-19-8-4-5-9-20(19)28(22)16-23(29)25-15-18-10-11-21(24-14-18)27-12-6-2-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15-17H2,1H3,(H,25,29).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 455.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 55973405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).