3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole

C23H26FN3O3S — CID 90641361

IUPAC3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4F)no3)C2)c(C)c1
InChIInChI=1S/C23H26FN3O3S/c1-15-11-16(2)22(17(3)12-15)31(28,29)27-10-6-7-18(14-27)13-21-25-23(26-30-21)19-8-4-5-9-20(19)24/h4-5,8-9,11-12,18H,6-7,10,13-14H2,1-3H3
InChIKeyBTFCUTADVVLXIC-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.44
Rot. Bonds5

About 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole

3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole (PubChem CID 90641361) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
PubChem CID90641361
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4F)no3)C2)c(C)c1
InChIInChI=1S/C23H26FN3O3S/c1-15-11-16(2)22(17(3)12-15)31(28,29)27-10-6-7-18(14-27)13-21-25-23(26-30-21)19-8-4-5-9-20(19)24/h4-5,8-9,11-12,18H,6-7,10,13-14H2,1-3H3
InChIKeyBTFCUTADVVLXIC-UHFFFAOYSA-N
XLogP4.44
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 99992488
5-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642122
3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641385
5-[[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642089
3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 90642118
3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 86265984
5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642090
(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-1-carboxamide
CID 99992448
5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 86265991
(2,5-dimethylfuran-3-yl)-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641217
2-cyclopentyl-1-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641150
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 99992117

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole (CID 90641361) is 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole is Cc1cc(C)c(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4F)no3)C2)c(C)c1.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BTFCUTADVVLXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-15-11-16(2)22(17(3)12-15)31(28,29)27-10-6-7-18(14-27)13-21-25-23(26-30-21)19-8-4-5-9-20(19)24/h4-5,8-9,11-12,18H,6-7,10,13-14H2,1-3H3.
What are the key properties of 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 443.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90641361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).