3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

C25H28N6O3 — CID 112841504

About 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (PubChem CID 112841504) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
• PubChem CID: 112841504
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
• SMILES: Cc1ccc(-c2noc(CCCN3CCN(C(=O)Cn4c(=O)[nH]c5ccccc54)CC3)n2)cc1
• InChI: InChI=1S/C25H28N6O3/c1-18-8-10-19(11-9-18)24-27-22(34-28-24)7-4-12-29-13-15-30(16-14-29)23(32)17-31-21-6-3-2-5-20(21)26-25(31)33/h2-3,5-6,8-11H,4,7,12-17H2,1H3,(H,26,33)
• InChIKey: RRBRHWFRTWXRCR-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 100.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (CID 112841504) is 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is Cc1ccc(-c2noc(CCCN3CCN(C(=O)Cn4c(=O)[nH]c5ccccc54)CC3)n2)cc1.

What is the InChIKey of 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The InChIKey is RRBRHWFRTWXRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18-8-10-19(11-9-18)24-27-22(34-28-24)7-4-12-29-13-15-30(16-14-29)23(32)17-31-21-6-3-2-5-20(21)26-25(31)33/h2-3,5-6,8-11H,4,7,12-17H2,1H3,(H,26,33).

What are the key properties of 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one has a molecular weight of 460.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 112841504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).