N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

C22H22N6O3 — CID 53061666

IUPACN-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2c(=O)c3nnc(C(C)C)n3c3ccccc32)cc1
InChIInChI=1S/C22H22N6O3/c1-13(2)20-25-26-21-22(31)27(17-6-4-5-7-18(17)28(20)21)12-19(30)24-16-10-8-15(9-11-16)23-14(3)29/h4-11,13H,12H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyPYKJDDQXDHWFJX-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.76
Rot. Bonds5

About N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (PubChem CID 53061666) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
PubChem CID53061666
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2c(=O)c3nnc(C(C)C)n3c3ccccc32)cc1
InChIInChI=1S/C22H22N6O3/c1-13(2)20-25-26-21-22(31)27(17-6-4-5-7-18(17)28(20)21)12-19(30)24-16-10-8-15(9-11-16)23-14(3)29/h4-11,13H,12H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyPYKJDDQXDHWFJX-UHFFFAOYSA-N
XLogP2.76
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061635
N-(4-acetamidophenyl)-2-(1-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061599
2-(1-methyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)-N-(4-methylphenyl)acetamide
CID 53061500
2-(1-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)-N-(4-methylphenyl)acetamide
CID 53061542
N-(3,4-dimethylphenyl)-2-(1-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061560
N-(2,6-dimethylphenyl)-2-(1-methyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061517
2-(1-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)-N-(2-ethylphenyl)acetamide
CID 53061554
N-(2-bromophenyl)-2-(1-methyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061509
N-(2-ethylphenyl)-2-(1-methyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061514
N-butan-2-yl-2-(4-oxo-1-propyl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061615
N-phenyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028613
N-(4-acetamidophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688871

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (CID 53061666) is N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is CC(=O)Nc1ccc(NC(=O)Cn2c(=O)c3nnc(C(C)C)n3c3ccccc32)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The InChIKey is PYKJDDQXDHWFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13(2)20-25-26-21-22(31)27(17-6-4-5-7-18(17)28(20)21)12-19(30)24-16-10-8-15(9-11-16)23-14(3)29/h4-11,13H,12H2,1-3H3,(H,23,29)(H,24,30).
What are the key properties of N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide has a molecular weight of 418.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(4-oxo-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is sourced from PubChem (CID 53061666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).