1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C31H34N4O2 — CID 100763513

About 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 100763513) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 100763513
• Molecular Formula: C31H34N4O2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C31H34N4O2/c1-23(2)24-13-15-27(16-14-24)31-32-28(37-33-31)17-18-29(36)34-19-21-35(22-20-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,30H,17-22H2,1-2H3
• InChIKey: YSIYEBRLOGOEFY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 100763513) is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1.

What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is YSIYEBRLOGOEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-23(2)24-13-15-27(16-14-24)31-32-28(37-33-31)17-18-29(36)34-19-21-35(22-20-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,30H,17-22H2,1-2H3.

What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 494.64 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 100763513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).