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

C20H23N3O4S2 — CID 42585261

IUPAC3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N3O4S2/c1-14(2)26-17-7-5-15(6-8-17)19-21-20(27-22-19)16-9-11-23(12-10-16)29(24,25)18-4-3-13-28-18/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyNLEMMGLROFGAFR-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.15
Rot. Bonds6

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

3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 42585261) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID42585261
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N3O4S2/c1-14(2)26-17-7-5-15(6-8-17)19-21-20(27-22-19)16-9-11-23(12-10-16)29(24,25)18-4-3-13-28-18/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyNLEMMGLROFGAFR-UHFFFAOYSA-N
XLogP4.15
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-sulfonamide
CID 155539552
1-ethyl-N-hydroxy-4-(4-(3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)propoxy)phenylsulfonyl)piperidine-4-carboxamide
CID 20620273
{3-[3-(4-Methoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-thiophen-2-yl-methanone
CID 646922
3-(4-Methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 803048
(4-Ethoxy-phenyl)-[3-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-methanone
CID 3226258
5-Cyclopropyl-3-(4-{[1-(4-fluorobenzenesulfonyl)pyrrolidin-3-YL]oxy}phenyl)-1,2,4-oxadiazole
CID 124041309
3-(4-{[1-(benzylsulfonyl)tetrahydro-1H-pyrrol-3-yl]oxy}phenyl)-5-cyclopropyl-1,2,4-oxadiazole
CID 91915160
3-(4-Ethoxyphenyl)-5-(((4-fluorophenyl)sulfonyl)methyl)-1,2,4-oxadiazole
CID 30849085
2-(2-Methoxyphenyl)-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]ethanone
CID 52952296
2-(3-Methoxyphenyl)-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]ethanone
CID 52952297
2-(4-Methoxyphenyl)-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]ethanone
CID 52952405
1-(4-Methylbenzenesulfonyl)-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-YL]piperidine
CID 53103232

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (CID 42585261) is 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is CC(C)Oc1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is NLEMMGLROFGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-14(2)26-17-7-5-15(6-8-17)19-21-20(27-22-19)16-9-11-23(12-10-16)29(24,25)18-4-3-13-28-18/h3-8,13-14,16H,9-12H2,1-2H3.
What are the key properties of 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 433.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 42585261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).