2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide

C30H36N6O3S — CID 71233957

About 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 71233957) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 71233957
• Molecular Formula: C30H36N6O3S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1nc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)cs1
• InChI: InChI=1S/C30H36N6O3S/c1-21-7-3-4-8-26(21)34-15-17-35(18-16-34)27-11-10-23(19-24(27)33-30(39)25-20-40-22(2)32-25)29(38)31-12-6-14-36-13-5-9-28(36)37/h3-4,7-8,10-11,19-20H,5-6,9,12-18H2,1-2H3,(H,31,38)(H,33,39)
• InChIKey: OVCJVWLNZBUFQG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide (CID 71233957) is 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)cs1.

What is the InChIKey of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is OVCJVWLNZBUFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-21-7-3-4-8-26(21)34-15-17-35(18-16-34)27-11-10-23(19-24(27)33-30(39)25-20-40-22(2)32-25)29(38)31-12-6-14-36-13-5-9-28(36)37/h3-4,7-8,10-11,19-20H,5-6,9,12-18H2,1-2H3,(H,31,38)(H,33,39).

What are the key properties of 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide?

2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71233957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).