N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide

C28H27N5O3 — CID 53028524

About N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide

N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (PubChem CID 53028524) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• PubChem CID: 53028524
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• SMILES: Cc1cccc(C)c1NC(=O)Cn1nc2c(Oc3ccc(C(C)C)cc3)nc3ccccc3n2c1=O
• InChI: InChI=1S/C28H27N5O3/c1-17(2)20-12-14-21(15-13-20)36-27-26-31-32(16-24(34)30-25-18(3)8-7-9-19(25)4)28(35)33(26)23-11-6-5-10-22(23)29-27/h5-15,17H,16H2,1-4H3,(H,30,34)
• InChIKey: XLFBWFSKUCODFH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (CID 53028524) is N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is Cc1cccc(C)c1NC(=O)Cn1nc2c(Oc3ccc(C(C)C)cc3)nc3ccccc3n2c1=O.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

The InChIKey is XLFBWFSKUCODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17(2)20-12-14-21(15-13-20)36-27-26-31-32(16-24(34)30-25-18(3)8-7-9-19(25)4)28(35)33(26)23-11-6-5-10-22(23)29-27/h5-15,17H,16H2,1-4H3,(H,30,34).

What are the key properties of N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 53028524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).