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

C32H29N5O4S — CID 25190553

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190553) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide
• PubChem CID: 25190553
• Molecular Formula: C32H29N5O4S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.19
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide
• SMILES: COc1cccc(/C=C/c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)c1
• InChI: InChI=1S/C32H29N5O4S/c1-36(31(40)22-8-4-3-5-9-22)23-12-15-27-26(20-23)34-32(37(27)18-17-29(33)38)35-30(39)28-16-14-25(42-28)13-11-21-7-6-10-24(19-21)41-2/h3-16,19-20H,17-18H2,1-2H3,(H2,33,38)(H,34,35,39)/b13-11+
• InChIKey: XNWNYOMMFGHUSP-ACCUITESSA-N
• XLogP: 5.68
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.68
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-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide (CID 25190553) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)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-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide is COc1cccc(/C=C/c2ccc(C(=O)Nc3nc4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)c1.

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

The InChIKey is XNWNYOMMFGHUSP-ACCUITESSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-36(31(40)22-8-4-3-5-9-22)23-12-15-27-26(20-23)34-32(37(27)18-17-29(33)38)35-30(39)28-16-14-25(42-28)13-11-21-7-6-10-24(19-21)41-2/h3-16,19-20H,17-18H2,1-2H3,(H2,33,38)(H,34,35,39)/b13-11+.

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 5.68, 10 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-(3-methoxyphenyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).