N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide

C21H24N6O2S — CID 135276218

About N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide

N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide (PubChem CID 135276218) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
• PubChem CID: 135276218
• Molecular Formula: C21H24N6O2S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.17
• IUPAC Name: N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide
• SMILES: COc1ccc2c(c1)nc(NCCCCNC(=O)Cc1cccs1)c1nnc(C)n12
• InChI: InChI=1S/C21H24N6O2S/c1-14-25-26-21-20(24-17-12-15(29-2)7-8-18(17)27(14)21)23-10-4-3-9-22-19(28)13-16-6-5-11-30-16/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: VUTYMUFQJCGITL-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide (CID 135276218) is N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide is COc1ccc2c(c1)nc(NCCCCNC(=O)Cc1cccs1)c1nnc(C)n12.

What is the InChIKey of N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide?

The InChIKey is VUTYMUFQJCGITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-14-25-26-21-20(24-17-12-15(29-2)7-8-18(17)27(14)21)23-10-4-3-9-22-19(28)13-16-6-5-11-30-16/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,28)(H,23,24).

What are the key properties of N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide?

N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide has a molecular weight of 424.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 135276218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).