5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

C16H21N3O3S — CID 651029

IUPAC5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C16H21N3O3S/c1-3-23(20,21)19-10-8-14(9-11-19)16-17-15(18-22-16)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyQQOWQBPHELBQLC-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.57
Rot. Bonds4

About 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole

5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 651029) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID651029
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C16H21N3O3S/c1-3-23(20,21)19-10-8-14(9-11-19)16-17-15(18-22-16)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyQQOWQBPHELBQLC-UHFFFAOYSA-N
XLogP2.57
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 651029) is 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is CCS(=O)(=O)N1CCC(c2nc(-c3ccc(C)cc3)no2)CC1.
What is the InChIKey of 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is QQOWQBPHELBQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-23(20,21)19-10-8-14(9-11-19)16-17-15(18-22-16)13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 335.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylsulfonylpiperidin-4-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 651029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).