N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide

C27H29N7O3S — CID 25190538

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide (PubChem CID 25190538) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide
• PubChem CID: 25190538
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCNCC3)s1)n2CCC(N)=O
• InChI: InChI=1S/C27H29N7O3S/c1-32(26(37)18-5-3-2-4-6-18)19-7-8-21-20(17-19)30-27(34(21)14-11-23(28)35)31-25(36)22-9-10-24(38-22)33-15-12-29-13-16-33/h2-10,17,29H,11-16H2,1H3,(H2,28,35)(H,30,31,36)
• InChIKey: CABJCPPEBOXLNC-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 125.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide (CID 25190538) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide.

What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCNCC3)s1)n2CCC(N)=O.

What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide?

The InChIKey is CABJCPPEBOXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-32(26(37)18-5-3-2-4-6-18)19-7-8-21-20(17-19)30-27(34(21)14-11-23(28)35)31-25(36)22-9-10-24(38-22)33-15-12-29-13-16-33/h2-10,17,29H,11-16H2,1H3,(H2,28,35)(H,30,31,36).

What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide?

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 25190538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).