3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one

C36H42ClN3O2S — CID 158475936

About 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one

3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one (PubChem CID 158475936) has the molecular formula C36H42ClN3O2S and a molecular weight of 616.27 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• PubChem CID: 158475936
• Molecular Formula: C36H42ClN3O2S
• Molecular Weight: 616.27 g/mol
• Exact Mass: 615.27
• IUPAC Name: 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• SMILES: CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(Cl)cc3C)c(C)s2)c1=O
• InChI: InChI=1S/C36H42ClN3O2S/c1-7-25-13-12-14-26(8-2)33(25)40-31(19-22(3)4)29(35(41)39-17-10-9-11-18-39)21-30(36(40)42)34-38-32(24(6)43-34)28-16-15-27(37)20-23(28)5/h12-16,20-22H,7-11,17-19H2,1-6H3
• InChIKey: HGXWOFBQAFGIKB-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.27
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The IUPAC name of 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one (CID 158475936) is 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

What is the SMILES notation for 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The canonical SMILES for 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one is CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(Cl)cc3C)c(C)s2)c1=O.

What is the InChIKey of 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The InChIKey is HGXWOFBQAFGIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O2S/c1-7-25-13-12-14-26(8-2)33(25)40-31(19-22(3)4)29(35(41)39-17-10-9-11-18-39)21-30(36(40)42)34-38-32(24(6)43-34)28-16-15-27(37)20-23(28)5/h12-16,20-22H,7-11,17-19H2,1-6H3.

What are the key properties of 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one has a molecular weight of 616.27 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 158475936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).