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

C35H39ClN4O4S — CID 145112307

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

4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid (PubChem CID 145112307) has the molecular formula C35H39ClN4O4S and a molecular weight of 647.24 g/mol. Its IUPAC name is 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid
• PubChem CID: 145112307
• Molecular Formula: C35H39ClN4O4S
• Molecular Weight: 647.24 g/mol
• Exact Mass: 646.24
• IUPAC Name: 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid
• SMILES: CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNC(C)(C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C35H39ClN4O4S/c1-6-22-9-8-10-23(7-2)30(22)40-29(17-21(3)4)26(32(41)39-16-15-37-35(5,20-39)34(43)44)18-27(33(40)42)31-38-28(19-45-31)24-11-13-25(36)14-12-24/h8-14,18-19,21,37H,6-7,15-17,20H2,1-5H3,(H,43,44)
• InChIKey: VDESQCMGXXBRQI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.24
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid (CID 145112307) is 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid.

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

The canonical SMILES for 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid is CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNC(C)(C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

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

The InChIKey is VDESQCMGXXBRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O4S/c1-6-22-9-8-10-23(7-2)30(22)40-29(17-21(3)4)26(32(41)39-16-15-37-35(5,20-39)34(43)44)18-27(33(40)42)31-38-28(19-45-31)24-11-13-25(36)14-12-24/h8-14,18-19,21,37H,6-7,15-17,20H2,1-5H3,(H,43,44).

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

4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid has a molecular weight of 647.24 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]-2-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 145112307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).