2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide

C28H25N7O3S — CID 121038442

About 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide

2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide (PubChem CID 121038442) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide
• PubChem CID: 121038442
• Molecular Formula: C28H25N7O3S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide
• SMILES: CCOc1ccc(-c2cn3c(CC(=O)NCCOc4ccc5nnc(-c6ccccc6)n5n4)csc3n2)cc1
• InChI: InChI=1S/C28H25N7O3S/c1-2-37-22-10-8-19(9-11-22)23-17-34-21(18-39-28(34)30-23)16-25(36)29-14-15-38-26-13-12-24-31-32-27(35(24)33-26)20-6-4-3-5-7-20/h3-13,17-18H,2,14-16H2,1H3,(H,29,36)
• InChIKey: SSTMRGUMGGJLAR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 107.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?

The IUPAC name of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide (CID 121038442) is 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide.

What is the SMILES notation for 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?

The canonical SMILES for 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide is CCOc1ccc(-c2cn3c(CC(=O)NCCOc4ccc5nnc(-c6ccccc6)n5n4)csc3n2)cc1.

What is the InChIKey of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?

The InChIKey is SSTMRGUMGGJLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-2-37-22-10-8-19(9-11-22)23-17-34-21(18-39-28(34)30-23)16-25(36)29-14-15-38-26-13-12-24-31-32-27(35(24)33-26)20-6-4-3-5-7-20/h3-13,17-18H,2,14-16H2,1H3,(H,29,36).

What are the key properties of 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?

2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide has a molecular weight of 539.62 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide is sourced from PubChem (CID 121038442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).