1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide

C25H26N6O3 — CID 134085273

IUPAC1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3ccccn3)C(C(=O)NCc3ccccn3)C2)cc1
InChIInChI=1S/C25H26N6O3/c1-18-8-10-19(11-9-18)29-25(34)30-14-15-31(24(33)21-7-3-5-13-27-21)22(17-30)23(32)28-16-20-6-2-4-12-26-20/h2-13,22H,14-17H2,1H3,(H,28,32)(H,29,34)
InChIKeyNWCRIOHRPVXLPJ-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.46
Rot. Bonds5

About 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide

1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide (PubChem CID 134085273) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide
PubChem CID134085273
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3ccccn3)C(C(=O)NCc3ccccn3)C2)cc1
InChIInChI=1S/C25H26N6O3/c1-18-8-10-19(11-9-18)29-25(34)30-14-15-31(24(33)21-7-3-5-13-27-21)22(17-30)23(32)28-16-20-6-2-4-12-26-20/h2-13,22H,14-17H2,1H3,(H,28,32)(H,29,34)
InChIKeyNWCRIOHRPVXLPJ-UHFFFAOYSA-N
XLogP2.46
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184500
3-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42745306
4-(4-methylphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108394
1-(pyridazine-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 56885089
(2S)-1-N-(4-methylphenyl)-5-phenyl-2-N-(2-pyridin-2-ylethyl)pyrrolidine-1,2-dicarboxamide
CID 11464529
4-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113107020
1-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42813255
1-(pyrazine-2-carbonyl)-N-(pyridin-2-ylmethyl)azetidine-3-carboxamide
CID 90513957
2-N-benzyl-1-N,4-N-bis(4-fluorophenyl)piperazine-1,2,4-tricarboxamide
CID 134085419
(2S)-1-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 93140596
(3S)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96579721
N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143410

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide?
The IUPAC name of 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide (CID 134085273) is 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)c3ccccn3)C(C(=O)NCc3ccccn3)C2)cc1.
What is the InChIKey of 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide?
The InChIKey is NWCRIOHRPVXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-18-8-10-19(11-9-18)29-25(34)30-14-15-31(24(33)21-7-3-5-13-27-21)22(17-30)23(32)28-16-20-6-2-4-12-26-20/h2-13,22H,14-17H2,1H3,(H,28,32)(H,29,34).
What are the key properties of 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide?
1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylphenyl)-4-(pyridine-2-carbonyl)-3-N-(pyridin-2-ylmethyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 134085273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).