1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide

C21H22N6O2 — CID 131929739

IUPAC1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)n[nH]1)C1CCCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H22N6O2/c28-20(23-14-18-24-19(26-25-18)15-9-11-22-12-10-15)17-8-4-5-13-27(17)21(29)16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13-14H2,(H,23,28)(H,24,25,26)
InChIKeyPMRHERLRCCCBFX-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.18
Rot. Bonds5

About 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide

1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide (PubChem CID 131929739) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide
PubChem CID131929739
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)n[nH]1)C1CCCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H22N6O2/c28-20(23-14-18-24-19(26-25-18)15-9-11-22-12-10-15)17-8-4-5-13-27(17)21(29)16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13-14H2,(H,23,28)(H,24,25,26)
InChIKeyPMRHERLRCCCBFX-UHFFFAOYSA-N
XLogP2.18
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide with MolForge

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Related Compounds

1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
CID 72912956
methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 90651139
1-benzoyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidine-2-carboxamide
CID 136524906
1-benzoyl-N-pyridin-4-ylpiperidine-2-carboxamide
CID 56826411
trans-(1S,3S)-3-hydroxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 91776859
(2S)-1-benzoyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
CID 95990027
1-benzoyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 138995698
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 56523566
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 117074450
N-benzyl-1-(furan-3-carbonyl)piperidine-2-carboxamide
CID 5019016
(2R)-N-benzyl-1-(furan-3-carbonyl)piperidine-2-carboxamide
CID 815025

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide?
The IUPAC name of 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide (CID 131929739) is 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide?
The canonical SMILES for 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide is O=C(NCc1nc(-c2ccncc2)n[nH]1)C1CCCCN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide?
The InChIKey is PMRHERLRCCCBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-20(23-14-18-24-19(26-25-18)15-9-11-22-12-10-15)17-8-4-5-13-27(17)21(29)16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13-14H2,(H,23,28)(H,24,25,26).
What are the key properties of 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide?
1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 131929739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).