[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone

C20H28N4O — CID 95339891

IUPAC[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C20H28N4O/c25-20(17-7-8-18-19(12-17)22-15-21-18)24-11-5-6-16(14-24)13-23-9-3-1-2-4-10-23/h7-8,12,15-16H,1-6,9-11,13-14H2,(H,21,22)/t16-/m0/s1
InChIKeyMYAWMEWPLSZHRW-INIZCTEOSA-N
MW340.47 g/mol
LogP3.29
Rot. Bonds3

About [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone

[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 95339891) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID95339891
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C20H28N4O/c25-20(17-7-8-18-19(12-17)22-15-21-18)24-11-5-6-16(14-24)13-23-9-3-1-2-4-10-23/h7-8,12,15-16H,1-6,9-11,13-14H2,(H,21,22)/t16-/m0/s1
InChIKeyMYAWMEWPLSZHRW-INIZCTEOSA-N
XLogP3.29
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
3H-benzimidazol-5-yl-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 110106421
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63007156
(3S)-1-[3-(3H-benzimidazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 126448856
3H-benzimidazol-5-yl-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
CID 110113275
3H-benzimidazol-5-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134072574
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
CID 60960326
2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94821961
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone (CID 95339891) is [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone is O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H](CN2CCCCCC2)C1.
What is the InChIKey of [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is MYAWMEWPLSZHRW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O/c25-20(17-7-8-18-19(12-17)22-15-21-18)24-11-5-6-16(14-24)13-23-9-3-1-2-4-10-23/h7-8,12,15-16H,1-6,9-11,13-14H2,(H,21,22)/t16-/m0/s1.
What are the key properties of [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone?
[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 95339891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).