1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone

C22H22FN3O4S — CID 99992488

IUPAC1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4F)no3)C2)c1
InChIInChI=1S/C22H22FN3O4S/c1-15(27)17-7-4-8-18(13-17)31(28,29)26-11-5-6-16(14-26)12-21-24-22(25-30-21)19-9-2-3-10-20(19)23/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3/t16-/m0/s1
InChIKeyAVUJBUOFMUQUJA-INIZCTEOSA-N
MW443.50 g/mol
LogP3.72
Rot. Bonds6

About 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 99992488) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID99992488
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4F)no3)C2)c1
InChIInChI=1S/C22H22FN3O4S/c1-15(27)17-7-4-8-18(13-17)31(28,29)26-11-5-6-16(14-26)12-21-24-22(25-30-21)19-9-2-3-10-20(19)23/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3/t16-/m0/s1
InChIKeyAVUJBUOFMUQUJA-INIZCTEOSA-N
XLogP3.72
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641361
3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641385
3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 86265984
5-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642122
2-cyclopentyl-1-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641150
3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90641316
5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 86265991
5-[[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642089
(2,5-dimethylfuran-3-yl)-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641217
N-cyclopentyl-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 90641345
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 99992117
3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 90642118

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 99992488) is 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4F)no3)C2)c1.
What is the InChIKey of 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is AVUJBUOFMUQUJA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-15(27)17-7-4-8-18(13-17)31(28,29)26-11-5-6-16(14-26)12-21-24-22(25-30-21)19-9-2-3-10-20(19)23/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 443.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 99992488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).