5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

C24H24N4O3 — CID 46363067

IUPAC5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C24H24N4O3/c1-17-5-7-18(8-6-17)23(29)26-19-9-10-21(20(16-19)24(30)31)27-12-14-28(15-13-27)22-4-2-3-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)(H,30,31)
InChIKeyYILQZLJMYRRAIF-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.67
Rot. Bonds5

About 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid

5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 46363067) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
PubChem CID46363067
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C24H24N4O3/c1-17-5-7-18(8-6-17)23(29)26-19-9-10-21(20(16-19)24(30)31)27-12-14-28(15-13-27)22-4-2-3-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)(H,30,31)
InChIKeyYILQZLJMYRRAIF-UHFFFAOYSA-N
XLogP3.67
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363069
2-(4-pyridin-2-ylpiperazin-1-yl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766070
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112848
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060604
4-tert-butyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112852
3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291882
N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849983
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46362988

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid (CID 46363067) is 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is Cc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is YILQZLJMYRRAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-17-5-7-18(8-6-17)23(29)26-19-9-10-21(20(16-19)24(30)31)27-12-14-28(15-13-27)22-4-2-3-11-25-22/h2-11,16H,12-15H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid?
5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46363067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).