N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C32H27N7O3S — CID 143094374

About N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 143094374) has the molecular formula C32H27N7O3S and a molecular weight of 589.68 g/mol. Its IUPAC name is N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 143094374
• Molecular Formula: C32H27N7O3S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.19
• IUPAC Name: N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: CC(Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(N(C)C(=O)c3cccc(C#N)c3)ccc21)C1C=NC=CC1
• InChI: InChI=1S/C32H27N7O3S/c1-20(23-7-4-12-34-16-23)18-39-26-9-8-24(38(2)31(41)22-6-3-5-21(13-22)15-33)14-25(26)36-32(39)37-30(40)29-11-10-28(43-29)27-17-35-19-42-27/h3-6,8-14,16-17,19-20,23H,7,18H2,1-2H3,(H,36,37,40)
• InChIKey: RLXNMCOOPOKEHO-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 129.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 143094374) is N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CC(Cn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(N(C)C(=O)c3cccc(C#N)c3)ccc21)C1C=NC=CC1.

What is the InChIKey of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is RLXNMCOOPOKEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O3S/c1-20(23-7-4-12-34-16-23)18-39-26-9-8-24(38(2)31(41)22-6-3-5-21(13-22)15-33)14-25(26)36-32(39)37-30(40)29-11-10-28(43-29)27-17-35-19-42-27/h3-6,8-14,16-17,19-20,23H,7,18H2,1-2H3,(H,36,37,40).

What are the key properties of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 589.68 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-cyanobenzoyl)-methylamino]-1-[2-(3,4-dihydropyridin-3-yl)propyl]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 143094374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).