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

C22H21N3O5 — CID 121068958

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

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 121068958) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 121068958
• Molecular Formula: C22H21N3O5
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.15
• IUPAC Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCCC(c3nnc(-c4ccc5c(c4)OCO5)o3)C2)c1
• InChI: InChI=1S/C22H21N3O5/c1-27-17-6-2-4-15(10-17)22(26)25-9-3-5-16(12-25)21-24-23-20(30-21)14-7-8-18-19(11-14)29-13-28-18/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: GLMGSXUJIPHFRS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 86.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 121068958) is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

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

The canonical SMILES for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC(c3nnc(-c4ccc5c(c4)OCO5)o3)C2)c1.

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

The InChIKey is GLMGSXUJIPHFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-27-17-6-2-4-15(10-17)22(26)25-9-3-5-16(12-25)21-24-23-20(30-21)14-7-8-18-19(11-14)29-13-28-18/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3.

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

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 407.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 121068958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).