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

C38H44ClN3O2S — CID 158307731

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

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one (PubChem CID 158307731) has the molecular formula C38H44ClN3O2S and a molecular weight of 642.31 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one
• PubChem CID: 158307731
• Molecular Formula: C38H44ClN3O2S
• Molecular Weight: 642.31 g/mol
• Exact Mass: 641.28
• IUPAC Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one
• SMILES: CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCCCC2CC(C)C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C38H44ClN3O2S/c1-7-26-12-11-13-27(8-2)35(26)42-34(21-25(5)6)31(37(43)41-19-10-9-14-30(41)20-24(3)4)22-32(38(42)44)36-40-33(23-45-36)28-15-17-29(39)18-16-28/h11-13,15-18,21-24,30H,7-10,14,19-20H2,1-6H3
• InChIKey: GNHHZMVZXTYQGS-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.31
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one (CID 158307731) is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one.

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

The canonical SMILES for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one is CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCCCC2CC(C)C)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)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one?

The InChIKey is GNHHZMVZXTYQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O2S/c1-7-26-12-11-13-27(8-2)35(26)42-34(21-25(5)6)31(37(43)41-19-10-9-14-30(41)20-24(3)4)22-32(38(42)44)36-40-33(23-45-36)28-15-17-29(39)18-16-28/h11-13,15-18,21-24,30H,7-10,14,19-20H2,1-6H3.

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

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one has a molecular weight of 642.31 g/mol, XLogP of 9.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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)-6-(2-methylprop-1-enyl)-5-[2-(2-methylpropyl)piperidine-1-carbonyl]pyridin-2-one is sourced from PubChem (CID 158307731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).