1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C26H31N3O4S — CID 46552672

About 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 46552672) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 46552672
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: CCOc1ccc(CCC2CCN(C(=O)CSc3nnc(-c4ccc(OC)cc4)o3)CC2)cc1
• InChI: InChI=1S/C26H31N3O4S/c1-3-32-23-10-6-19(7-11-23)4-5-20-14-16-29(17-15-20)24(30)18-34-26-28-27-25(33-26)21-8-12-22(31-2)13-9-21/h6-13,20H,3-5,14-18H2,1-2H3
• InChIKey: XYYZCFIMLVPMHY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 46552672) is 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CCOc1ccc(CCC2CCN(C(=O)CSc3nnc(-c4ccc(OC)cc4)o3)CC2)cc1.

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

The InChIKey is XYYZCFIMLVPMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-3-32-23-10-6-19(7-11-23)4-5-20-14-16-29(17-15-20)24(30)18-34-26-28-27-25(33-26)21-8-12-22(31-2)13-9-21/h6-13,20H,3-5,14-18H2,1-2H3.

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

1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 481.62 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 46552672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).