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

C26H23N7O3S2 — CID 25190533

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide (PubChem CID 25190533) has the molecular formula C26H23N7O3S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 25190533
• Molecular Formula: C26H23N7O3S2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide
• SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3csc(N)n3)s1)n2CCC(N)=O
• InChI: InChI=1S/C26H23N7O3S2/c1-32(24(36)15-5-3-2-4-6-15)16-7-8-19-17(13-16)30-26(33(19)12-11-22(27)34)31-23(35)21-10-9-20(38-21)18-14-37-25(28)29-18/h2-10,13-14H,11-12H2,1H3,(H2,27,34)(H2,28,29)(H,30,31,35)
• InChIKey: MMBNQDYIJPDYEP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 149.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide (CID 25190533) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3csc(N)n3)s1)n2CCC(N)=O.

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

The InChIKey is MMBNQDYIJPDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3S2/c1-32(24(36)15-5-3-2-4-6-15)16-7-8-19-17(13-16)30-26(33(19)12-11-22(27)34)31-23(35)21-10-9-20(38-21)18-14-37-25(28)29-18/h2-10,13-14H,11-12H2,1H3,(H2,27,34)(H2,28,29)(H,30,31,35).

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(2-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-amino-1,3-thiazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 25190533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).