N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide

C25H20N6O3 — CID 164613691

IUPACN-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
SMILESCc1cccc(NC(=O)c2ccc(NC(=O)Cn3c(=O)c4nncn4c4ccccc43)cc2)c1
InChIInChI=1S/C25H20N6O3/c1-16-5-4-6-19(13-16)28-24(33)17-9-11-18(12-10-17)27-22(32)14-30-20-7-2-3-8-21(20)31-15-26-29-23(31)25(30)34/h2-13,15H,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyXRSBQHVZVUADSP-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.24
Rot. Bonds5

About N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide

N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide (PubChem CID 164613691) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
PubChem CID164613691
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC NameN-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
SMILESCc1cccc(NC(=O)c2ccc(NC(=O)Cn3c(=O)c4nncn4c4ccccc43)cc2)c1
InChIInChI=1S/C25H20N6O3/c1-16-5-4-6-19(13-16)28-24(33)17-9-11-18(12-10-17)27-22(32)14-30-20-7-2-3-8-21(20)31-15-26-29-23(31)25(30)34/h2-13,15H,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyXRSBQHVZVUADSP-UHFFFAOYSA-N
XLogP3.24
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide (CID 164613691) is N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide is Cc1cccc(NC(=O)c2ccc(NC(=O)Cn3c(=O)c4nncn4c4ccccc43)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The InChIKey is XRSBQHVZVUADSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-16-5-4-6-19(13-16)28-24(33)17-9-11-18(12-10-17)27-22(32)14-30-20-7-2-3-8-21(20)31-15-26-29-23(31)25(30)34/h2-13,15H,14H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide has a molecular weight of 452.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 164613691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).