3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate

C34H39ClN4O4S — CID 145112378

About 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate (PubChem CID 145112378) has the molecular formula C34H39ClN4O4S and a molecular weight of 635.23 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate
• PubChem CID: 145112378
• Molecular Formula: C34H39ClN4O4S
• Molecular Weight: 635.23 g/mol
• Exact Mass: 634.24
• IUPAC Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate
• SMILES: CCc1cccc(CC)c1-n1c(C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.COC=O
• InChI: InChI=1S/C32H35ClN4O2S.C2H4O2/c1-5-21-8-7-9-22(6-2)29(21)37-28(20(3)4)25(31(38)36-16-14-34-15-17-36)18-26(32(37)39)30-35-27(19-40-30)23-10-12-24(33)13-11-23;1-4-2-3/h7-13,18-20,34H,5-6,14-17H2,1-4H3;2H,1H3
• InChIKey: JUUZIMWMPWEWPL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.23
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate?

The IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate (CID 145112378) is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate.

What is the SMILES notation for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate?

The canonical SMILES for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate is CCc1cccc(CC)c1-n1c(C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.COC=O.

What is the InChIKey of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate?

The InChIKey is JUUZIMWMPWEWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2S.C2H4O2/c1-5-21-8-7-9-22(6-2)29(21)37-28(20(3)4)25(31(38)36-16-14-34-15-17-36)18-26(32(37)39)30-35-27(19-40-30)23-10-12-24(33)13-11-23;1-4-2-3/h7-13,18-20,34H,5-6,14-17H2,1-4H3;2H,1H3.

What are the key properties of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate?

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate has a molecular weight of 635.23 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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)-5-(piperazine-1-carbonyl)-6-propan-2-ylpyridin-2-one;methyl formate is sourced from PubChem (CID 145112378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).