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

C28H27IN4O2 — CID 100764354

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

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 100764354) has the molecular formula C28H27IN4O2 and a molecular weight of 578.45 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 100764354
• Molecular Formula: C28H27IN4O2
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.12
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C28H27IN4O2/c29-24-13-11-23(12-14-24)28-30-25(35-31-28)15-16-26(34)32-17-19-33(20-18-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,27H,15-20H2
• InChIKey: APJGEZXOZJPXJU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 100764354) is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

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

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

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

The InChIKey is APJGEZXOZJPXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27IN4O2/c29-24-13-11-23(12-14-24)28-30-25(35-31-28)15-16-26(34)32-17-19-33(20-18-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,27H,15-20H2.

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

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 578.45 g/mol, XLogP of 5.21, 7 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-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 100764354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).