N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide

C29H23N7O3S — CID 25190540

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 25190540) has the molecular formula C29H23N7O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide
• PubChem CID: 25190540
• Molecular Formula: C29H23N7O3S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.16
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(C#N)c3)s1)n2CCC(N)=O
• InChI: InChI=1S/C29H23N7O3S/c1-35(28(39)18-5-3-2-4-6-18)21-7-8-23-22(16-21)33-29(36(23)14-12-26(31)37)34-27(38)25-10-9-24(40-25)19-11-13-32-20(15-19)17-30/h2-11,13,15-16H,12,14H2,1H3,(H2,31,37)(H,33,34,38)
• InChIKey: ZHVDERXJUYELSZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 147.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.44
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-(2-cyano-4-pyridinyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide (CID 25190540) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(C#N)c3)s1)n2CCC(N)=O.

What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide?

The InChIKey is ZHVDERXJUYELSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O3S/c1-35(28(39)18-5-3-2-4-6-18)21-7-8-23-22(16-21)33-29(36(23)14-12-26(31)37)34-27(38)25-10-9-24(40-25)19-11-13-32-20(15-19)17-30/h2-11,13,15-16H,12,14H2,1H3,(H2,31,37)(H,33,34,38).

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-cyano-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.44, 8 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-(2-cyano-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 25190540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).