3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole

C18H25N3O3S — CID 99964220

IUPAC3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)15-7-5-13(6-8-15)16-19-17(24-20-16)14-9-11-21(12-10-14)25(4,22)23/h5-8,14H,9-12H2,1-4H3
InChIKeyYKFPRRQDABVCOF-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 99964220) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID99964220
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)cc1
InChIInChI=1S/C18H25N3O3S/c1-18(2,3)15-7-5-13(6-8-15)16-19-17(24-20-16)14-9-11-21(12-10-14)25(4,22)23/h5-8,14H,9-12H2,1-4H3
InChIKeyYKFPRRQDABVCOF-UHFFFAOYSA-N
XLogP3.17
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
3-(2-methylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99130325
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119
5-[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 1456170
5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46096587
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-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138461
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (CID 99964220) is 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is YKFPRRQDABVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-18(2,3)15-7-5-13(6-8-15)16-19-17(24-20-16)14-9-11-21(12-10-14)25(4,22)23/h5-8,14H,9-12H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 363.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 99964220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).