3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C22H24N8O2S — CID 20903629

About 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 20903629) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 20903629
• Molecular Formula: C22H24N8O2S
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.17
• IUPAC Name: 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5nccs5)n4n3)CC2)c1
• InChI: InChI=1S/C22H24N8O2S/c1-32-17-4-2-3-16(15-17)28-10-12-29(13-11-28)20-6-5-18-25-26-19(30(18)27-20)7-8-21(31)24-22-23-9-14-33-22/h2-6,9,14-15H,7-8,10-13H2,1H3,(H,23,24,31)
• InChIKey: MZAKUFFFFKKHHR-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 20903629) is 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5nccs5)n4n3)CC2)c1.

What is the InChIKey of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is MZAKUFFFFKKHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-32-17-4-2-3-16(15-17)28-10-12-29(13-11-28)20-6-5-18-25-26-19(30(18)27-20)7-8-21(31)24-22-23-9-14-33-22/h2-6,9,14-15H,7-8,10-13H2,1H3,(H,23,24,31).

What are the key properties of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?

3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 464.56 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 20903629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).