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

C30H26N6O3S — CID 25190549

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-ylethenyl]thiophene-2-carboxamide (PubChem CID 25190549) has the molecular formula C30H26N6O3S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-ylethenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-ylethenyl]thiophene-2-carboxamide
• PubChem CID: 25190549
• Molecular Formula: C30H26N6O3S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.18
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-ylethenyl]thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccn3)s1)n2CCC(N)=O
• InChI: InChI=1S/C30H26N6O3S/c1-35(29(39)20-7-3-2-4-8-20)22-11-14-25-24(19-22)33-30(36(25)18-16-27(31)37)34-28(38)26-15-13-23(40-26)12-10-21-9-5-6-17-32-21/h2-15,17,19H,16,18H2,1H3,(H2,31,37)(H,33,34,38)/b12-10+
• InChIKey: BRNRCSOSJKNQDM-ZRDIBKRKSA-N
• XLogP: 5.07
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-pyridin-2-ylethenyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-ylethenyl]thiophene-2-carboxamide (CID 25190549) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-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-pyridin-2-ylethenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-ylethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccn3)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-pyridin-2-ylethenyl]thiophene-2-carboxamide?

The InChIKey is BRNRCSOSJKNQDM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H26N6O3S/c1-35(29(39)20-7-3-2-4-8-20)22-11-14-25-24(19-22)33-30(36(25)18-16-27(31)37)34-28(38)26-15-13-23(40-26)12-10-21-9-5-6-17-32-21/h2-15,17,19H,16,18H2,1H3,(H2,31,37)(H,33,34,38)/b12-10+.

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-pyridin-2-ylethenyl]thiophene-2-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 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-pyridin-2-ylethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).