3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one

C35H36ClN3O3S — CID 161174831

About 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one (PubChem CID 161174831) has the molecular formula C35H36ClN3O3S and a molecular weight of 614.21 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one
• PubChem CID: 161174831
• Molecular Formula: C35H36ClN3O3S
• Molecular Weight: 614.21 g/mol
• Exact Mass: 613.22
• IUPAC Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one
• SMILES: CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCCC(=O)C2C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C35H36ClN3O3S/c1-6-23-10-8-11-24(7-2)32(23)39-30(18-21(3)4)27(34(41)38-17-9-12-31(40)22(38)5)19-28(35(39)42)33-37-29(20-43-33)25-13-15-26(36)16-14-25/h8,10-11,13-16,18-20,22H,6-7,9,12,17H2,1-5H3
• InChIKey: URQVPJZOMHTDGN-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 72.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.21
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one?

The IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one (CID 161174831) is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one.

What is the SMILES notation for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one?

The canonical SMILES for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one is CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCCC(=O)C2C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

What is the InChIKey of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one?

The InChIKey is URQVPJZOMHTDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O3S/c1-6-23-10-8-11-24(7-2)32(23)39-30(18-21(3)4)27(34(41)38-17-9-12-31(40)22(38)5)19-28(35(39)42)33-37-29(20-43-33)25-13-15-26(36)16-14-25/h8,10-11,13-16,18-20,22H,6-7,9,12,17H2,1-5H3.

What are the key properties of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one?

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one has a molecular weight of 614.21 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(2-methyl-3-oxopiperidine-1-carbonyl)-6-(2-methylprop-1-enyl)pyridin-2-one is sourced from PubChem (CID 161174831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).