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

C31H29ClFN3O3S — CID 159388584

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

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one (PubChem CID 159388584) has the molecular formula C31H29ClFN3O3S and a molecular weight of 578.11 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• PubChem CID: 159388584
• Molecular Formula: C31H29ClFN3O3S
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.16
• IUPAC Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• SMILES: COc1cccc(F)c1-n1c(C=C(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C31H29ClFN3O3S/c1-19(2)16-26-22(30(37)35-14-5-4-6-15-35)17-23(29-34-25(18-40-29)20-10-12-21(32)13-11-20)31(38)36(26)28-24(33)8-7-9-27(28)39-3/h7-13,16-18H,4-6,14-15H2,1-3H3
• InChIKey: LLUYAZCGNSHPOM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	7.48
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-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one (CID 159388584) is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

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

The canonical SMILES for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one is COc1cccc(F)c1-n1c(C=C(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

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

The InChIKey is LLUYAZCGNSHPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O3S/c1-19(2)16-26-22(30(37)35-14-5-4-6-15-35)17-23(29-34-25(18-40-29)20-10-12-21(32)13-11-20)31(38)36(26)28-24(33)8-7-9-27(28)39-3/h7-13,16-18H,4-6,14-15H2,1-3H3.

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

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one has a molecular weight of 578.11 g/mol, XLogP of 7.48, 6 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-fluoro-6-methoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 159388584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).