5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C22H25N3O5S — CID 46300189

IUPAC5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc(-c4ccc(C)cc4)no3)CC2)c1
InChIInChI=1S/C22H25N3O5S/c1-15-4-6-16(7-5-15)21-23-22(30-24-21)17-10-12-25(13-11-17)31(26,27)20-14-18(28-2)8-9-19(20)29-3/h4-9,14,17H,10-13H2,1-3H3
InChIKeyGPTOXDAOOPUAPX-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.63
Rot. Bonds6

About 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 46300189) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID46300189
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc(-c4ccc(C)cc4)no3)CC2)c1
InChIInChI=1S/C22H25N3O5S/c1-15-4-6-16(7-5-15)21-23-22(30-24-21)17-10-12-25(13-11-17)31(26,27)20-14-18(28-2)8-9-19(20)29-3/h4-9,14,17H,10-13H2,1-3H3
InChIKeyGPTOXDAOOPUAPX-UHFFFAOYSA-N
XLogP3.63
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46096596
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130631
3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 46096607
5-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138461
5-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 171692030
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 53130800
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30849548
5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46299983
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-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 46300189) is 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(OC)c(S(=O)(=O)N2CCC(c3nc(-c4ccc(C)cc4)no3)CC2)c1.
What is the InChIKey of 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is GPTOXDAOOPUAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15-4-6-16(7-5-15)21-23-22(30-24-21)17-10-12-25(13-11-17)31(26,27)20-14-18(28-2)8-9-19(20)29-3/h4-9,14,17H,10-13H2,1-3H3.
What are the key properties of 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 443.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46300189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).