(3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid

C35H36ClN3O5S — CID 160902326

About (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid

(3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid (PubChem CID 160902326) has the molecular formula C35H36ClN3O5S and a molecular weight of 646.21 g/mol. Its IUPAC name is (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid
• PubChem CID: 160902326
• Molecular Formula: C35H36ClN3O5S
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.21
• IUPAC Name: (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CC(=O)C[C@H](C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C35H36ClN3O5S/c1-5-21-8-7-9-22(6-2)31(21)39-30(14-20(3)4)27(33(41)38-17-24(35(43)44)15-26(40)18-38)16-28(34(39)42)32-37-29(19-45-32)23-10-12-25(36)13-11-23/h7-13,16,19-20,24H,5-6,14-15,17-18H2,1-4H3,(H,43,44)/t24-/m0/s1
• InChIKey: SPRBLLAPZPNYKY-DEOSSOPVSA-N
• XLogP: 6.72
• TPSA: 109.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid (CID 160902326) is (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid is CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CC(=O)C[C@H](C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

What is the InChIKey of (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid?

The InChIKey is SPRBLLAPZPNYKY-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H36ClN3O5S/c1-5-21-8-7-9-22(6-2)31(21)39-30(14-20(3)4)27(33(41)38-17-24(35(43)44)15-26(40)18-38)16-28(34(39)42)32-37-29(19-45-32)23-10-12-25(36)13-11-23/h7-13,16,19-20,24H,5-6,14-15,17-18H2,1-4H3,(H,43,44)/t24-/m0/s1.

What are the key properties of (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid?

(3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid has a molecular weight of 646.21 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-5-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 160902326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).