1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone

C28H27N3O3 — CID 3980886

About 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone

1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone (PubChem CID 3980886) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone.

Molecular Properties

• Compound Name: 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone
• PubChem CID: 3980886
• Molecular Formula: C28H27N3O3
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.21
• IUPAC Name: 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone
• SMILES: COc1cccc(-c2noc(C3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)n2)c1
• InChI: InChI=1S/C28H27N3O3/c1-33-24-16-8-14-22(18-24)26-29-27(34-30-26)23-15-9-17-31(19-23)28(32)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-14,16,18,23,25H,9,15,17,19H2,1H3
• InChIKey: KUMQQJSMHNMOOE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone (CID 3980886) is 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone.

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

The canonical SMILES for 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone is COc1cccc(-c2noc(C3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)n2)c1.

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

The InChIKey is KUMQQJSMHNMOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-33-24-16-8-14-22(18-24)26-29-27(34-30-26)23-15-9-17-31(19-23)28(32)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-14,16,18,23,25H,9,15,17,19H2,1H3.

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

1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone has a molecular weight of 453.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 3980886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).