3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole

C18H17N3O5S2 — CID 42585253

IUPAC3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccs1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIInChI=1S/C18H17N3O5S2/c22-28(23,16-2-1-9-27-16)21-7-5-12(6-8-21)18-19-17(20-26-18)13-3-4-14-15(10-13)25-11-24-14/h1-4,9-10,12H,5-8,11H2
InChIKeySCGWJAOTJRPORI-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.10
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 42585253) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID42585253
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccs1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIInChI=1S/C18H17N3O5S2/c22-28(23,16-2-1-9-27-16)21-7-5-12(6-8-21)18-19-17(20-26-18)13-3-4-14-15(10-13)25-11-24-14/h1-4,9-10,12H,5-8,11H2
InChIKeySCGWJAOTJRPORI-UHFFFAOYSA-N
XLogP3.10
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (CID 42585253) is 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is O=S(=O)(c1cccs1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is SCGWJAOTJRPORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c22-28(23,16-2-1-9-27-16)21-7-5-12(6-8-21)18-19-17(20-26-18)13-3-4-14-15(10-13)25-11-24-14/h1-4,9-10,12H,5-8,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 419.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 42585253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).