N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride

C20H28ClN7O2 — CID 119765327

IUPACN-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3cn(C4CCNCC4)nn3)CC2)c1.Cl
InChIInChI=1S/C20H27N7O2.ClH/c1-15-3-2-4-16(13-15)22-20(29)26-11-9-25(10-12-26)19(28)18-14-27(24-23-18)17-5-7-21-8-6-17;/h2-4,13-14,17,21H,5-12H2,1H3,(H,22,29);1H
InChIKeyPEWTTWSMCVTSHO-UHFFFAOYSA-N
MW433.94 g/mol
LogP1.92
Rot. Bonds3

About N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride

N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 119765327) has the molecular formula C20H28ClN7O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride
PubChem CID119765327
Molecular FormulaC20H28ClN7O2
Molecular Weight433.94 g/mol
Exact Mass433.20
IUPAC NameN-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3cn(C4CCNCC4)nn3)CC2)c1.Cl
InChIInChI=1S/C20H27N7O2.ClH/c1-15-3-2-4-16(13-15)22-20(29)26-11-9-25(10-12-26)19(28)18-14-27(24-23-18)17-5-7-21-8-6-17;/h2-4,13-14,17,21H,5-12H2,1H3,(H,22,29);1H
InChIKeyPEWTTWSMCVTSHO-UHFFFAOYSA-N
XLogP1.92
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyphenyl)-[4-(1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119727463
methyl 3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119679642
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119832564
(4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119703030
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119685855
[4-(4-chlorophenyl)piperazin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119843531
[4-(N-methylanilino)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119900181
N-(3-bromo-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119704614
N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
N-[2-(3-methylphenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119795627
N-[3-(dimethylsulfamoyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672920

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride (CID 119765327) is N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride is Cc1cccc(NC(=O)N2CCN(C(=O)c3cn(C4CCNCC4)nn3)CC2)c1.Cl.
What is the InChIKey of N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is PEWTTWSMCVTSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2.ClH/c1-15-3-2-4-16(13-15)22-20(29)26-11-9-25(10-12-26)19(28)18-14-27(24-23-18)17-5-7-21-8-6-17;/h2-4,13-14,17,21H,5-12H2,1H3,(H,22,29);1H.
What are the key properties of N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride?
N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(1-piperidin-4-yltriazole-4-carbonyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 119765327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).