1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C22H26N4O5 — CID 121068948

About 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 121068948) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 121068948
• Molecular Formula: C22H26N4O5
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.19
• IUPAC Name: 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2CCCC(c3nnc(-c4ccc5c(c4)OCO5)o3)C2)CC1
• InChI: InChI=1S/C22H26N4O5/c1-14(27)25-9-6-15(7-10-25)22(28)26-8-2-3-17(12-26)21-24-23-20(31-21)16-4-5-18-19(11-16)30-13-29-18/h4-5,11,15,17H,2-3,6-10,12-13H2,1H3
• InChIKey: JIGXCPCYRABOTQ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 98.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 121068948) is 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCCC(c3nnc(-c4ccc5c(c4)OCO5)o3)C2)CC1.

What is the InChIKey of 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is JIGXCPCYRABOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14(27)25-9-6-15(7-10-25)22(28)26-8-2-3-17(12-26)21-24-23-20(31-21)16-4-5-18-19(11-16)30-13-29-18/h4-5,11,15,17H,2-3,6-10,12-13H2,1H3.

What are the key properties of 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 426.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121068948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).