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

C21H23N3O5S — CID 27444747

IUPAC5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-27-18-9-8-16(14-19(18)28-2)20-22-21(29-23-20)15-10-12-24(13-11-15)30(25,26)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyYQGBVDDEMQGXKT-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.32
Rot. Bonds6

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

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 27444747) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID27444747
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-27-18-9-8-16(14-19(18)28-2)20-22-21(29-23-20)15-10-12-24(13-11-15)30(25,26)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyYQGBVDDEMQGXKT-UHFFFAOYSA-N
XLogP3.32
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46299983
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46300189
5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46096596
5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 146948181
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
N-[1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 134477579
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 27444747) is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1OC.
What is the InChIKey of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is YQGBVDDEMQGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-27-18-9-8-16(14-19(18)28-2)20-22-21(29-23-20)15-10-12-24(13-11-15)30(25,26)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 429.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 27444747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).