5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C22H26N4O4S — CID 29115553

IUPAC5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc1
InChIInChI=1S/C22H26N4O4S/c1-16-4-9-20(14-17(16)2)31(27,28)26-12-10-25(11-13-26)15-21-23-22(24-30-21)18-5-7-19(29-3)8-6-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyJQTGHUSAEPJFSA-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.87
Rot. Bonds6

About 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 29115553) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID29115553
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc1
InChIInChI=1S/C22H26N4O4S/c1-16-4-9-20(14-17(16)2)31(27,28)26-12-10-25(11-13-26)15-21-23-22(24-30-21)18-5-7-19(29-3)8-6-18/h4-9,14H,10-13,15H2,1-3H3
InChIKeyJQTGHUSAEPJFSA-UHFFFAOYSA-N
XLogP2.87
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-5-[[4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55689416
6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24627201
3-(4-methoxyphenyl)-5-[[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 24627197
5-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16608383
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463674
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 17493708
2-(2,4-dimethoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 25491608
N-(3,4-dimethylphenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38148372
2-(4-chlorophenyl)sulfonyl-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 24614338

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 29115553) is 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)n2)cc1.
What is the InChIKey of 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is JQTGHUSAEPJFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-16-4-9-20(14-17(16)2)31(27,28)26-12-10-25(11-13-26)15-21-23-22(24-30-21)18-5-7-19(29-3)8-6-18/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 442.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 29115553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).