1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide

C24H35N7O2 — CID 59356616

IUPAC1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3ncn[nH]3)C2)nc2ccccc21
InChIInChI=1S/C24H35N7O2/c1-17(2)15-31(19-12-18(13-25-14-19)22-26-16-27-29-22)24(32)23-28-20-8-4-5-9-21(20)30(23)10-6-7-11-33-3/h4-5,8-9,16-19,25H,6-7,10-15H2,1-3H3,(H,26,27,29)/t18-,19+/m1/s1
InChIKeyOQWHGMVSEWZBTC-MOPGFXCFSA-N
MW453.59 g/mol
LogP2.82
Rot. Bonds10

About 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 59356616) has the molecular formula C24H35N7O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID59356616
Molecular FormulaC24H35N7O2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3ncn[nH]3)C2)nc2ccccc21
InChIInChI=1S/C24H35N7O2/c1-17(2)15-31(19-12-18(13-25-14-19)22-26-16-27-29-22)24(32)23-28-20-8-4-5-9-21(20)30(23)10-6-7-11-33-3/h4-5,8-9,16-19,25H,6-7,10-15H2,1-3H3,(H,26,27,29)/t18-,19+/m1/s1
InChIKeyOQWHGMVSEWZBTC-MOPGFXCFSA-N
XLogP2.82
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 59356616) is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](c3ncn[nH]3)C2)nc2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is OQWHGMVSEWZBTC-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H35N7O2/c1-17(2)15-31(19-12-18(13-25-14-19)22-26-16-27-29-22)24(32)23-28-20-8-4-5-9-21(20)30(23)10-6-7-11-33-3/h4-5,8-9,16-19,25H,6-7,10-15H2,1-3H3,(H,26,27,29)/t18-,19+/m1/s1.
What are the key properties of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 59356616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).