5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C20H20FN3O3S — CID 1453789

IUPAC5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C20H20FN3O3S/c21-18-10-8-16(9-11-18)19-22-20(27-23-19)17-7-4-12-24(13-17)28(25,26)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2/t17-/m0/s1
InChIKeyGORVCJLRJSSJQF-KRWDZBQOSA-N
MW401.46 g/mol
LogP3.59
Rot. Bonds5

About 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 1453789) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID1453789
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C20H20FN3O3S/c21-18-10-8-16(9-11-18)19-22-20(27-23-19)17-7-4-12-24(13-17)28(25,26)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2/t17-/m0/s1
InChIKeyGORVCJLRJSSJQF-KRWDZBQOSA-N
XLogP3.59
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453786
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
3-(4-fluorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 3225886
(2S)-2-amino-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119313752
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
3-(4-methoxyphenyl)-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456310
3-(4-fluorophenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751745
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684
[2-(benzylamino)phenyl]-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 68924464
2-(2-fluorophenyl)-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 95148946

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 1453789) is 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is O=S(=O)(Cc1ccccc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is GORVCJLRJSSJQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-18-10-8-16(9-11-18)19-22-20(27-23-19)17-7-4-12-24(13-17)28(25,26)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2/t17-/m0/s1.
What are the key properties of 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 401.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1453789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).