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

C21H23N3O4S — CID 27543125

IUPAC5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4C)no3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-5-3-4-6-19(15)20-22-21(28-23-20)16-11-13-24(14-12-16)29(25,26)18-9-7-17(27-2)8-10-18/h3-10,16H,11-14H2,1-2H3
InChIKeyDTTATOCBAUEOGC-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.62
Rot. Bonds5

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

5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 27543125) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID27543125
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4C)no3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-5-3-4-6-19(15)20-22-21(28-23-20)16-11-13-24(14-12-16)29(25,26)18-9-7-17(27-2)8-10-18/h3-10,16H,11-14H2,1-2H3
InChIKeyDTTATOCBAUEOGC-UHFFFAOYSA-N
XLogP3.62
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
3-(2-methylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99130325
1-(4-methoxyphenyl)sulfonyl-N-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 100657973
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 46096607
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
(2S)-4-(benzenesulfonyl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 92562252
2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
(4S)-1-(4-methoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015022
1-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866304

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 27543125) is 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4C)no3)CC2)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is DTTATOCBAUEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-5-3-4-6-19(15)20-22-21(28-23-20)16-11-13-24(14-12-16)29(25,26)18-9-7-17(27-2)8-10-18/h3-10,16H,11-14H2,1-2H3.
What are the key properties of 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 413.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 27543125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).