N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide

C26H22N6O3 — CID 164618203

IUPACN-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(NC(=O)Cn2c(=O)c3nncn3c3ccccc32)cc1
InChIInChI=1S/C26H22N6O3/c1-16-6-5-7-17(2)23(16)29-25(34)18-10-12-19(13-11-18)28-22(33)14-31-20-8-3-4-9-21(20)32-15-27-30-24(32)26(31)35/h3-13,15H,14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyKXFGYMPXLIBSKZ-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.55
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide (PubChem CID 164618203) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
PubChem CID164618203
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC NameN-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(NC(=O)Cn2c(=O)c3nncn3c3ccccc32)cc1
InChIInChI=1S/C26H22N6O3/c1-16-6-5-7-17(2)23(16)29-25(34)18-10-12-19(13-11-18)28-22(33)14-31-20-8-3-4-9-21(20)32-15-27-30-24(32)26(31)35/h3-13,15H,14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyKXFGYMPXLIBSKZ-UHFFFAOYSA-N
XLogP3.55
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide (CID 164618203) is N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)Cn2c(=O)c3nncn3c3ccccc32)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
The InChIKey is KXFGYMPXLIBSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-16-6-5-7-17(2)23(16)29-25(34)18-10-12-19(13-11-18)28-22(33)14-31-20-8-3-4-9-21(20)32-15-27-30-24(32)26(31)35/h3-13,15H,14H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide has a molecular weight of 466.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[2-(4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 164618203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).