N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide

C33H41N5O3S — CID 71234088

About N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide

N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 71234088) has the molecular formula C33H41N5O3S and a molecular weight of 587.79 g/mol. Its IUPAC name is N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide
• PubChem CID: 71234088
• Molecular Formula: C33H41N5O3S
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.29
• IUPAC Name: N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2csc(C(C)C)c2)CC1
• InChI: InChI=1S/C33H41N5O3S/c1-23(2)30-21-26(22-42-30)33(41)35-27-20-25(32(40)34-13-7-15-38-14-6-10-31(38)39)11-12-29(27)37-18-16-36(17-19-37)28-9-5-4-8-24(28)3/h4-5,8-9,11-12,20-23H,6-7,10,13-19H2,1-3H3,(H,34,40)(H,35,41)
• InChIKey: ITEMVEFGRHASHD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide (CID 71234088) is N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide.

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

The canonical SMILES for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2csc(C(C)C)c2)CC1.

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

The InChIKey is ITEMVEFGRHASHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3S/c1-23(2)30-21-26(22-42-30)33(41)35-27-20-25(32(40)34-13-7-15-38-14-6-10-31(38)39)11-12-29(27)37-18-16-36(17-19-37)28-9-5-4-8-24(28)3/h4-5,8-9,11-12,20-23H,6-7,10,13-19H2,1-3H3,(H,34,40)(H,35,41).

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

N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 587.79 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 71234088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).