4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]piperazin-2-one;formic acid

C34H37ClN4O5S — CID 145112303

About 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]piperazin-2-one;formic acid

4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]piperazin-2-one;formic acid (PubChem CID 145112303) has the molecular formula C34H37ClN4O5S and a molecular weight of 649.21 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]piperazin-2-one;formic 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]piperazin-2-one;formic acid
• PubChem CID: 145112303
• Molecular Formula: C34H37ClN4O5S
• Molecular Weight: 649.21 g/mol
• Exact Mass: 648.22
• IUPAC Name: 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]piperazin-2-one;formic acid
• SMILES: CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNC(=O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.O=CO
• InChI: InChI=1S/C33H35ClN4O3S.CH2O2/c1-5-21-8-7-9-22(6-2)30(21)38-28(16-20(3)4)25(32(40)37-15-14-35-29(39)18-37)17-26(33(38)41)31-36-27(19-42-31)23-10-12-24(34)13-11-23;2-1-3/h7-13,17,19-20H,5-6,14-16,18H2,1-4H3,(H,35,39);1H,(H,2,3)
• InChIKey: IGGFKKXSTMVJIQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 121.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.21
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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]piperazin-2-one;formic 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]piperazin-2-one;formic acid (CID 145112303) is 4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]piperazin-2-one;formic 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]piperazin-2-one;formic 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]piperazin-2-one;formic acid is CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)N2CCNC(=O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.O=CO.

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]piperazin-2-one;formic acid?

The InChIKey is IGGFKKXSTMVJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O3S.CH2O2/c1-5-21-8-7-9-22(6-2)30(21)38-28(16-20(3)4)25(32(40)37-15-14-35-29(39)18-37)17-26(33(38)41)31-36-27(19-42-31)23-10-12-24(34)13-11-23;2-1-3/h7-13,17,19-20H,5-6,14-16,18H2,1-4H3,(H,35,39);1H,(H,2,3).

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]piperazin-2-one;formic acid?

4-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxopyridine-3-carbonyl]piperazin-2-one;formic acid has a molecular weight of 649.21 g/mol, XLogP of 5.88, 8 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]piperazin-2-one;formic acid is sourced from PubChem (CID 145112303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).