1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C26H30N4O5S2 — CID 4102827

About 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4102827) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4102827
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C26H30N4O5S2/c31-24(29-11-9-21(10-12-29)17-20-5-2-1-3-6-20)19-36-26-28-27-25(35-26)22-7-4-8-23(18-22)37(32,33)30-13-15-34-16-14-30/h1-8,18,21H,9-17,19H2
• InChIKey: POACQWIUHFJHJH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 105.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 4102827) is 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is POACQWIUHFJHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c31-24(29-11-9-21(10-12-29)17-20-5-2-1-3-6-20)19-36-26-28-27-25(35-26)22-7-4-8-23(18-22)37(32,33)30-13-15-34-16-14-30/h1-8,18,21H,9-17,19H2.

What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 542.68 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4102827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).