1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

C25H28N8OS — CID 121122325

About 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 121122325) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 121122325
• Molecular Formula: C25H28N8OS
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.21
• IUPAC Name: 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• SMILES: Cc1cc(C)n(-c2ccc(N3CCC(C(=O)NCc4sc(-c5cccnc5)nc4C)CC3)nn2)n1
• InChI: InChI=1S/C25H28N8OS/c1-16-13-17(2)33(31-16)23-7-6-22(29-30-23)32-11-8-19(9-12-32)24(34)27-15-21-18(3)28-25(35-21)20-5-4-10-26-14-20/h4-7,10,13-14,19H,8-9,11-12,15H2,1-3H3,(H,27,34)
• InChIKey: VXCGVKNIOSRSQI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide (CID 121122325) is 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide is Cc1cc(C)n(-c2ccc(N3CCC(C(=O)NCc4sc(-c5cccnc5)nc4C)CC3)nn2)n1.

What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?

The InChIKey is VXCGVKNIOSRSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS/c1-16-13-17(2)33(31-16)23-7-6-22(29-30-23)32-11-8-19(9-12-32)24(34)27-15-21-18(3)28-25(35-21)20-5-4-10-26-14-20/h4-7,10,13-14,19H,8-9,11-12,15H2,1-3H3,(H,27,34).

What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide?

1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 121122325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).