N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C26H21N7O3S — CID 143094243

About N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 143094243) has the molecular formula C26H21N7O3S and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 143094243
• Molecular Formula: C26H21N7O3S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: CN(C(=O)c1cccc(C#N)c1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CCO
• InChI: InChI=1S/C26H21N7O3S/c1-32(25(36)17-4-2-3-16(11-17)13-27)19-5-6-21-20(12-19)30-26(33(21)9-10-34)31-24(35)23-8-7-22(37-23)18-14-28-29-15-18/h2-8,11-12,14-15,34H,9-10H2,1H3,(H,28,29)(H,30,31,35)
• InChIKey: IOANWFVUOUIJHG-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 139.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 143094243) is N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CN(C(=O)c1cccc(C#N)c1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CCO.

What is the InChIKey of N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is IOANWFVUOUIJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3S/c1-32(25(36)17-4-2-3-16(11-17)13-27)19-5-6-21-20(12-19)30-26(33(21)9-10-34)31-24(35)23-8-7-22(37-23)18-14-28-29-15-18/h2-8,11-12,14-15,34H,9-10H2,1H3,(H,28,29)(H,30,31,35).

What are the key properties of N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 143094243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).