2-[6-(4-methoxyphenyl)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

C27H23N7O3S — CID 121038701

About 2-[6-(4-methoxyphenyl)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-methoxyphenyl)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 121038701) has the molecular formula C27H23N7O3S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[6-(4-methoxyphenyl)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-methoxyphenyl)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: 121038701
• Molecular Formula: C27H23N7O3S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-[6-(4-methoxyphenyl)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: COc1ccc(-c2cn3c(CC(=O)NCCOc4ccc5nnc(-c6ccccc6)n5n4)csc3n2)cc1
• InChI: InChI=1S/C27H23N7O3S/c1-36-21-9-7-18(8-10-21)22-16-33-20(17-38-27(33)29-22)15-24(35)28-13-14-37-25-12-11-23-30-31-26(34(23)32-25)19-5-3-2-4-6-19/h2-12,16-17H,13-15H2,1H3,(H,28,35)
• InChIKey: KQIQCOOQHQIXQF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 107.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.91
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-methoxyphenyl)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-methoxyphenyl)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 121038701) is 2-[6-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccc(-c2cn3c(CC(=O)NCCOc4ccc5nnc(-c6ccccc6)n5n4)csc3n2)cc1.

What is the InChIKey of 2-[6-(4-methoxyphenyl)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 KQIQCOOQHQIXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3S/c1-36-21-9-7-18(8-10-21)22-16-33-20(17-38-27(33)29-22)15-24(35)28-13-14-37-25-12-11-23-30-31-26(34(23)32-25)19-5-3-2-4-6-19/h2-12,16-17H,13-15H2,1H3,(H,28,35).

What are the key properties of 2-[6-(4-methoxyphenyl)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-methoxyphenyl)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 525.59 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-methoxyphenyl)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 121038701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).