N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide

C28H25N7O3S — CID 25190564

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide (PubChem CID 25190564) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide
• PubChem CID: 25190564
• Molecular Formula: C28H25N7O3S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O
• InChI: InChI=1S/C28H25N7O3S/c1-33(27(38)19-5-3-2-4-6-19)20-7-9-23-22(17-20)31-28(35(23)15-12-25(29)36)32-26(37)24-10-8-21(39-24)11-14-34-16-13-30-18-34/h2-11,13-14,16-18H,12,15H2,1H3,(H2,29,36)(H,31,32,37)/b14-11+
• InChIKey: WJBUFDKGSWMSRI-SDNWHVSQSA-N
• XLogP: 4.33
• TPSA: 128.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
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-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide (CID 25190564) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O.

What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide?

The InChIKey is WJBUFDKGSWMSRI-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-33(27(38)19-5-3-2-4-6-19)20-7-9-23-22(17-20)31-28(35(23)15-12-25(29)36)32-26(37)24-10-8-21(39-24)11-14-34-16-13-30-18-34/h2-11,13-14,16-18H,12,15H2,1H3,(H2,29,36)(H,31,32,37)/b14-11+.

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 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-[(E)-2-imidazol-1-ylethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).