methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate

C20H19N3O7S2 — CID 121069566

About methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 121069566) has the molecular formula C20H19N3O7S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
• PubChem CID: 121069566
• Molecular Formula: C20H19N3O7S2
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.07
• IUPAC Name: methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
• InChI: InChI=1S/C20H19N3O7S2/c1-27-20(24)17-16(6-8-31-17)32(25,26)23-7-2-3-13(10-23)19-22-21-18(30-19)12-4-5-14-15(9-12)29-11-28-14/h4-6,8-9,13H,2-3,7,10-11H2,1H3
• InChIKey: NZWYBNFHODYOLL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 121.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 121069566) is methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1.

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

The InChIKey is NZWYBNFHODYOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S2/c1-27-20(24)17-16(6-8-31-17)32(25,26)23-7-2-3-13(10-23)19-22-21-18(30-19)12-4-5-14-15(9-12)29-11-28-14/h4-6,8-9,13H,2-3,7,10-11H2,1H3.

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

methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 121069566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).