5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C20H29Cl2N7O — CID 119832467

IUPAC5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)NCCCn2c(C)nc3ccccc32)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C20H27N7O.2ClH/c1-14-19(24-25-27(14)16-8-11-21-12-9-16)20(28)22-10-5-13-26-15(2)23-17-6-3-4-7-18(17)26;;/h3-4,6-7,16,21H,5,8-13H2,1-2H3,(H,22,28);2*1H
InChIKeyYSLAJWWFQDSSHU-UHFFFAOYSA-N
MW454.41 g/mol
LogP2.83
Rot. Bonds6

About 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119832467) has the molecular formula C20H29Cl2N7O and a molecular weight of 454.41 g/mol. Its IUPAC name is 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119832467
Molecular FormulaC20H29Cl2N7O
Molecular Weight454.41 g/mol
Exact Mass453.18
IUPAC Name5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1c(C(=O)NCCCn2c(C)nc3ccccc32)nnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C20H27N7O.2ClH/c1-14-19(24-25-27(14)16-8-11-21-12-9-16)20(28)22-10-5-13-26-15(2)23-17-6-3-4-7-18(17)26;;/h3-4,6-7,16,21H,5,8-13H2,1-2H3,(H,22,28);2*1H
InChIKeyYSLAJWWFQDSSHU-UHFFFAOYSA-N
XLogP2.83
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.83
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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Related Compounds

5-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119813044
N-butyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671844
N-(1-cyclopentylbenzimidazol-2-yl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119799564
5-methyl-N-(2-naphthalen-1-yloxyethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119738741
N-(2-cyclopropylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119790407
N-[2-(2-chlorophenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705388
N-[3-[(3-fluorobenzoyl)amino]propyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119783271
methyl 7-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]heptanoate;hydrochloride
CID 119701295
N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
5-methyl-1-piperidin-4-yl-N-[2-(2-propan-2-ylphenoxy)ethyl]triazole-4-carboxamide
CID 119784371
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
5-methyl-1-piperidin-4-yl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]triazole-4-carboxamide;hydrochloride
CID 119787326

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119832467) is 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cc1c(C(=O)NCCCn2c(C)nc3ccccc32)nnn1C1CCNCC1.Cl.Cl.
What is the InChIKey of 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is YSLAJWWFQDSSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O.2ClH/c1-14-19(24-25-27(14)16-8-11-21-12-9-16)20(28)22-10-5-13-26-15(2)23-17-6-3-4-7-18(17)26;;/h3-4,6-7,16,21H,5,8-13H2,1-2H3,(H,22,28);2*1H.
What are the key properties of 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 454.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119832467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).