1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one

C23H24ClN3O2 — CID 42760477

About 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 42760477) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
• PubChem CID: 42760477
• Molecular Formula: C23H24ClN3O2
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.16
• IUPAC Name: 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
• SMILES: CCC(C(=O)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1)c1ccccc1
• InChI: InChI=1S/C23H24ClN3O2/c1-2-20(16-8-4-3-5-9-16)23(28)27-13-7-11-18(15-27)22-25-21(26-29-22)17-10-6-12-19(24)14-17/h3-6,8-10,12,14,18,20H,2,7,11,13,15H2,1H3
• InChIKey: CIEKYYPWTBUZNW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?

The IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one (CID 42760477) is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1)c1ccccc1.

What is the InChIKey of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?

The InChIKey is CIEKYYPWTBUZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-20(16-8-4-3-5-9-16)23(28)27-13-7-11-18(15-27)22-25-21(26-29-22)17-10-6-12-19(24)14-17/h3-6,8-10,12,14,18,20H,2,7,11,13,15H2,1H3.

What are the key properties of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 409.92 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 42760477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).