5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C20H21N3O4S — CID 5138460

IUPAC5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C20H21N3O4S/c1-26-17-9-7-15(8-10-17)19-21-20(27-22-19)16-11-13-23(14-12-16)28(24,25)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3
InChIKeyWBKCVGOHUOLLOY-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.31
Rot. Bonds5

About 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 5138460) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID5138460
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C20H21N3O4S/c1-26-17-9-7-15(8-10-17)19-21-20(27-22-19)16-11-13-23(14-12-16)28(24,25)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3
InChIKeyWBKCVGOHUOLLOY-UHFFFAOYSA-N
XLogP3.31
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 46096607
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
5-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138461
5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46300189
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 171692030
5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46096596
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 137439420

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 5138460) is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is WBKCVGOHUOLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-17-9-7-15(8-10-17)19-21-20(27-22-19)16-11-13-23(14-12-16)28(24,25)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 399.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 5138460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).