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

C25H20N6O3 — CID 164624883

IUPACN-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
SMILESO=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H20N6O3/c32-22(15-30-20-8-4-5-9-21(20)31-16-27-29-23(31)25(30)34)28-19-12-10-18(11-13-19)24(33)26-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,26,33)(H,28,32)
InChIKeyHZAHPRDBSJODSQ-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.61
Rot. Bonds6

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

N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide (PubChem CID 164624883) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
PubChem CID164624883
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC NameN-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
SMILESO=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H20N6O3/c32-22(15-30-20-8-4-5-9-21(20)31-16-27-29-23(31)25(30)34)28-19-12-10-18(11-13-19)24(33)26-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,26,33)(H,28,32)
InChIKeyHZAHPRDBSJODSQ-UHFFFAOYSA-N
XLogP2.61
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide (CID 164624883) is N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide is O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The InChIKey is HZAHPRDBSJODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c32-22(15-30-20-8-4-5-9-21(20)31-16-27-29-23(31)25(30)34)28-19-12-10-18(11-13-19)24(33)26-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,26,33)(H,28,32).
What are the key properties of N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
N-benzyl-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 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 164624883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).