1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C21H23N3O4S — CID 3226096

About 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 3226096) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 3226096
• Molecular Formula: C21H23N3O4S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
• SMILES: COc1ccc(-c2noc(C3CCCN(C(=O)Cc4cccs4)C3)n2)cc1OC
• InChI: InChI=1S/C21H23N3O4S/c1-26-17-8-7-14(11-18(17)27-2)20-22-21(28-23-20)15-5-3-9-24(13-15)19(25)12-16-6-4-10-29-16/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3
• InChIKey: HROAMRCKPIBLEU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 3226096) is 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

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

The canonical SMILES for 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is COc1ccc(-c2noc(C3CCCN(C(=O)Cc4cccs4)C3)n2)cc1OC.

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

The InChIKey is HROAMRCKPIBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-26-17-8-7-14(11-18(17)27-2)20-22-21(28-23-20)15-5-3-9-24(13-15)19(25)12-16-6-4-10-29-16/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3.

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

1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 413.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 3226096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).