1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide

C28H38N6O — CID 92876483

IUPAC1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)C3CCN(c4nc5ccccc5[nH]4)CC3)C[C@@H]2C)c1
InChIInChI=1S/C28H38N6O/c1-21-7-5-8-24(19-21)34-18-17-32(20-22(34)2)14-6-13-29-27(35)23-11-15-33(16-12-23)28-30-25-9-3-4-10-26(25)31-28/h3-5,7-10,19,22-23H,6,11-18,20H2,1-2H3,(H,29,35)(H,30,31)/t22-/m0/s1
InChIKeyZKUZPNSGTVECBC-QFIPXVFZSA-N
MW474.65 g/mol
LogP3.80
Rot. Bonds7

About 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide

1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 92876483) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID92876483
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)C3CCN(c4nc5ccccc5[nH]4)CC3)C[C@@H]2C)c1
InChIInChI=1S/C28H38N6O/c1-21-7-5-8-24(19-21)34-18-17-32(20-22(34)2)14-6-13-29-27(35)23-11-15-33(16-12-23)28-30-25-9-3-4-10-26(25)31-28/h3-5,7-10,19,22-23H,6,11-18,20H2,1-2H3,(H,29,35)(H,30,31)/t22-/m0/s1
InChIKeyZKUZPNSGTVECBC-QFIPXVFZSA-N
XLogP3.80
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 46358989
[1-(1H-benzimidazol-2-yl)piperidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 20882966
1-(1H-benzimidazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 4130439
1-(1H-benzimidazol-2-yl)-N-[2-[bis(2-methylpropyl)amino]ethyl]piperidine-4-carboxamide
CID 122176159
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 46359288
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92876642
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
2-(4-methyl-2,3-dioxoquinoxalin-1-yl)-N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 46357058
1-(1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)piperidine-4-carboxamide
CID 20882807
(3S)-1-(1H-benzimidazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 92716066
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide (CID 92876483) is 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)C3CCN(c4nc5ccccc5[nH]4)CC3)C[C@@H]2C)c1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is ZKUZPNSGTVECBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N6O/c1-21-7-5-8-24(19-21)34-18-17-32(20-22(34)2)14-6-13-29-27(35)23-11-15-33(16-12-23)28-30-25-9-3-4-10-26(25)31-28/h3-5,7-10,19,22-23H,6,11-18,20H2,1-2H3,(H,29,35)(H,30,31)/t22-/m0/s1.
What are the key properties of 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide?
1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 92876483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).