N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C22H22N8OS — CID 90601109

About N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90601109) has the molecular formula C22H22N8OS and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 90601109
• Molecular Formula: C22H22N8OS
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.16
• IUPAC Name: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: Cc1nc(-c2cccc(NC(=O)C3CCCN(c4ccc(-n5cncn5)nn4)C3)c2)cs1
• InChI: InChI=1S/C22H22N8OS/c1-15-25-19(12-32-15)16-4-2-6-18(10-16)26-22(31)17-5-3-9-29(11-17)20-7-8-21(28-27-20)30-14-23-13-24-30/h2,4,6-8,10,12-14,17H,3,5,9,11H2,1H3,(H,26,31)
• InChIKey: KJPGNSCFFNGJBK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90601109) is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1nc(-c2cccc(NC(=O)C3CCCN(c4ccc(-n5cncn5)nn4)C3)c2)cs1.

What is the InChIKey of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is KJPGNSCFFNGJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8OS/c1-15-25-19(12-32-15)16-4-2-6-18(10-16)26-22(31)17-5-3-9-29(11-17)20-7-8-21(28-27-20)30-14-23-13-24-30/h2,4,6-8,10,12-14,17H,3,5,9,11H2,1H3,(H,26,31).

What are the key properties of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90601109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).