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

C31H27N5O4S — CID 25190562

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190562) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide
• PubChem CID: 25190562
• Molecular Formula: C31H27N5O4S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.18
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccc(O)cc3)s1)n2CCC(N)=O
• InChI: InChI=1S/C31H27N5O4S/c1-35(30(40)21-5-3-2-4-6-21)22-10-15-26-25(19-22)33-31(36(26)18-17-28(32)38)34-29(39)27-16-14-24(41-27)13-9-20-7-11-23(37)12-8-20/h2-16,19,37H,17-18H2,1H3,(H2,32,38)(H,33,34,39)/b13-9+
• InChIKey: XXNTWFWDYGENJC-UKTHLTGXSA-N
• XLogP: 5.38
• TPSA: 130.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.38
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-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide (CID 25190562) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)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-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccc(O)cc3)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-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide?

The InChIKey is XXNTWFWDYGENJC-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H27N5O4S/c1-35(30(40)21-5-3-2-4-6-21)22-10-15-26-25(19-22)33-31(36(26)18-17-28(32)38)34-29(39)27-16-14-24(41-27)13-9-20-7-11-23(37)12-8-20/h2-16,19,37H,17-18H2,1H3,(H2,32,38)(H,33,34,39)/b13-9+.

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 5.38, 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-(4-hydroxyphenyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).