N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide

C28H25N7O3S — CID 25169252

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide (PubChem CID 25169252) 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-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide
• PubChem CID: 25169252
• 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-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O
• InChI: InChI=1S/C28H25N7O3S/c1-34(27(38)19-5-3-2-4-6-19)20-8-11-23-22(15-20)32-28(35(23)14-13-25(29)36)33-26(37)24-12-10-21(39-24)9-7-18-16-30-31-17-18/h2-12,15-17H,13-14H2,1H3,(H2,29,36)(H,30,31)(H,32,33,37)/b9-7+
• InChIKey: CQYAVXIHIFJOCO-VQHVLOKHSA-N
• XLogP: 4.40
• TPSA: 139.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide (CID 25169252) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]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-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cn[nH]c3)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-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?

The InChIKey is CQYAVXIHIFJOCO-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-34(27(38)19-5-3-2-4-6-19)20-8-11-23-22(15-20)32-28(35(23)14-13-25(29)36)33-26(37)24-12-10-21(39-24)9-7-18-16-30-31-17-18/h2-12,15-17H,13-14H2,1H3,(H2,29,36)(H,30,31)(H,32,33,37)/b9-7+.

What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25169252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).