[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone

C23H34N4O2 — CID 92611389

IUPAC[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone
SMILESCOCCn1cnc2cc(C(=O)N3CCCC[C@H]3CN3CCCCCC3)ccc21
InChIInChI=1S/C23H34N4O2/c1-29-15-14-26-18-24-21-16-19(9-10-22(21)26)23(28)27-13-7-4-8-20(27)17-25-11-5-2-3-6-12-25/h9-10,16,18,20H,2-8,11-15,17H2,1H3/t20-/m0/s1
InChIKeyLXMULRLIWGTILF-FQEVSTJZSA-N
MW398.55 g/mol
LogP3.55
Rot. Bonds6

About [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone

[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone (PubChem CID 92611389) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone
PubChem CID92611389
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone
SMILESCOCCn1cnc2cc(C(=O)N3CCCC[C@H]3CN3CCCCCC3)ccc21
InChIInChI=1S/C23H34N4O2/c1-29-15-14-26-18-24-21-16-19(9-10-22(21)26)23(28)27-13-7-4-8-20(27)17-25-11-5-2-3-6-12-25/h9-10,16,18,20H,2-8,11-15,17H2,1H3/t20-/m0/s1
InChIKeyLXMULRLIWGTILF-FQEVSTJZSA-N
XLogP3.55
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone
CID 129454817
N-cycloheptyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
CID 53180053
7-[(2R)-2-(3-methoxypropyl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 97144465
3-[(2R)-1-(1-methylbenzimidazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 164641999
[2-(methoxymethyl)azetidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 136545306
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164638183
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-7-ylmethanone
CID 167959828
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
1-(2-hydroxyethyl)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzimidazole-5-carboxamide
CID 118792168
[3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 176505498
2,1,3-benzoxadiazol-5-yl-[(2R)-2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97147736

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone?
The IUPAC name of [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone (CID 92611389) is [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone is COCCn1cnc2cc(C(=O)N3CCCC[C@H]3CN3CCCCCC3)ccc21.
What is the InChIKey of [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone?
The InChIKey is LXMULRLIWGTILF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-29-15-14-26-18-24-21-16-19(9-10-22(21)26)23(28)27-13-7-4-8-20(27)17-25-11-5-2-3-6-12-25/h9-10,16,18,20H,2-8,11-15,17H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone?
[(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone has a molecular weight of 398.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(azepan-1-ylmethyl)piperidin-1-yl]-[1-(2-methoxyethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 92611389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).