3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide

C27H25N5O2 — CID 50785748

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide (PubChem CID 50785748) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide
• PubChem CID: 50785748
• Molecular Formula: C27H25N5O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.20
• IUPAC Name: 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide
• SMILES: Cc1ccc(-c2noc(CCC(=O)Nc3ccc4nc(CCc5ccccc5)[nH]c4c3)n2)cc1
• InChI: InChI=1S/C27H25N5O2/c1-18-7-10-20(11-8-18)27-31-26(34-32-27)16-15-25(33)28-21-12-13-22-23(17-21)30-24(29-22)14-9-19-5-3-2-4-6-19/h2-8,10-13,17H,9,14-16H2,1H3,(H,28,33)(H,29,30)
• InChIKey: SSIPWUDIJLUOSD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide?

The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide (CID 50785748) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide.

What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide?

The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)Nc3ccc4nc(CCc5ccccc5)[nH]c4c3)n2)cc1.

What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide?

The InChIKey is SSIPWUDIJLUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-18-7-10-20(11-8-18)27-31-26(34-32-27)16-15-25(33)28-21-12-13-22-23(17-21)30-24(29-22)14-9-19-5-3-2-4-6-19/h2-8,10-13,17H,9,14-16H2,1H3,(H,28,33)(H,29,30).

What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide?

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide has a molecular weight of 451.53 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]propanamide is sourced from PubChem (CID 50785748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).