N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide

C28H29N5OS — CID 90547251

About N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide

N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 90547251) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
• PubChem CID: 90547251
• Molecular Formula: C28H29N5OS
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.21
• IUPAC Name: N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
• SMILES: Cc1ccccc1-c1nc(C)c(CNC(=O)C2CCCN(c3ccc(-c4ccccc4)nn3)C2)s1
• InChI: InChI=1S/C28H29N5OS/c1-19-9-6-7-13-23(19)28-30-20(2)25(35-28)17-29-27(34)22-12-8-16-33(18-22)26-15-14-24(31-32-26)21-10-4-3-5-11-21/h3-7,9-11,13-15,22H,8,12,16-18H2,1-2H3,(H,29,34)
• InChIKey: JAGXYILJRSHULM-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide (CID 90547251) is N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide.

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

The canonical SMILES for N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide is Cc1ccccc1-c1nc(C)c(CNC(=O)C2CCCN(c3ccc(-c4ccccc4)nn3)C2)s1.

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

The InChIKey is JAGXYILJRSHULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-19-9-6-7-13-23(19)28-30-20(2)25(35-28)17-29-27(34)22-12-8-16-33(18-22)26-15-14-24(31-32-26)21-10-4-3-5-11-21/h3-7,9-11,13-15,22H,8,12,16-18H2,1-2H3,(H,29,34).

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

N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90547251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).