1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide

C23H22N6O2S — CID 121036578

About 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide

1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide (PubChem CID 121036578) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide
• PubChem CID: 121036578
• Molecular Formula: C23H22N6O2S
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)CC1
• InChI: InChI=1S/C23H22N6O2S/c1-15(30)28-11-9-16(10-12-28)23(31)24-18-5-2-4-17(14-18)19-7-8-21-25-26-22(29(21)27-19)20-6-3-13-32-20/h2-8,13-14,16H,9-12H2,1H3,(H,24,31)
• InChIKey: HSOWPZWCOXEGBS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide (CID 121036578) is 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2cccc(-c3ccc4nnc(-c5cccs5)n4n3)c2)CC1.

What is the InChIKey of 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide?

The InChIKey is HSOWPZWCOXEGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-15(30)28-11-9-16(10-12-28)23(31)24-18-5-2-4-17(14-18)19-7-8-21-25-26-22(29(21)27-19)20-6-3-13-32-20/h2-8,13-14,16H,9-12H2,1H3,(H,24,31).

What are the key properties of 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide?

1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 121036578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).