1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide

C27H36N6O2 — CID 11576528

IUPAC1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C27H36N6O2/c1-22-26(29-30-33(22)21-23-11-5-3-6-12-23)27(34)28-15-9-4-10-16-31-17-19-32(20-18-31)24-13-7-8-14-25(24)35-2/h3,5-8,11-14H,4,9-10,15-21H2,1-2H3,(H,28,34)
InChIKeyCYIRPXRIGGCJMZ-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.37
Rot. Bonds11

About 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide

1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide (PubChem CID 11576528) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
PubChem CID11576528
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C27H36N6O2/c1-22-26(29-30-33(22)21-23-11-5-3-6-12-23)27(34)28-15-9-4-10-16-31-17-19-32(20-18-31)24-13-7-8-14-25(24)35-2/h3,5-8,11-14H,4,9-10,15-21H2,1-2H3,(H,28,34)
InChIKeyCYIRPXRIGGCJMZ-UHFFFAOYSA-N
XLogP3.37
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
CID 118557468
1-[(2-bromophenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-propyltriazole-4-carboxamide
CID 11570589
1-[(2-bromophenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11584858
5-amino-1-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2134291
5-amino-N-(2-methoxy-5-methylphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135897
5-amino-1-{2-[(2-ethoxyphenyl)amino]-2-oxoethyl}-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237666
N-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863743
N-[(3S)-5-Methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(perfluoroethyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxamide
CID 124178994
CID 124184708
CID 124184708
5-amino-1-(3-fluorobenzyl)-N-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 2134349
N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 11512263
1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
CID 11547151

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide (CID 11576528) is 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide is COc1ccccc1N1CCN(CCCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1.
What is the InChIKey of 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?
The InChIKey is CYIRPXRIGGCJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-22-26(29-30-33(22)21-23-11-5-3-6-12-23)27(34)28-15-9-4-10-16-31-17-19-32(20-18-31)24-13-7-8-14-25(24)35-2/h3,5-8,11-14H,4,9-10,15-21H2,1-2H3,(H,28,34).
What are the key properties of 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide?
1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide has a molecular weight of 476.63 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 11576528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).