N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide

C29H29N5O3S — CID 58742951

About N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide

N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide (PubChem CID 58742951) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide
• PubChem CID: 58742951
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)/C=C/c1ccsc1)n2CCCN1CCCC1=O
• InChI: InChI=1S/C29H29N5O3S/c1-32(28(37)22-7-3-2-4-8-22)23-11-12-25-24(19-23)30-29(31-26(35)13-10-21-14-18-38-20-21)34(25)17-6-16-33-15-5-9-27(33)36/h2-4,7-8,10-14,18-20H,5-6,9,15-17H2,1H3,(H,30,31,35)/b13-10+
• InChIKey: MIQNHDAUGALPKH-JLHYYAGUSA-N
• XLogP: 5.04
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide?

The IUPAC name of N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide (CID 58742951) is N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide.

What is the SMILES notation for N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide?

The canonical SMILES for N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)/C=C/c1ccsc1)n2CCCN1CCCC1=O.

What is the InChIKey of N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide?

The InChIKey is MIQNHDAUGALPKH-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-32(28(37)22-7-3-2-4-8-22)23-11-12-25-24(19-23)30-29(31-26(35)13-10-21-14-18-38-20-21)34(25)17-6-16-33-15-5-9-27(33)36/h2-4,7-8,10-14,18-20H,5-6,9,15-17H2,1H3,(H,30,31,35)/b13-10+.

What are the key properties of N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide?

N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide has a molecular weight of 527.65 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 58742951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).