5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole

C21H23N3O4S — CID 52515333

IUPAC5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-27-17-11-13-18(14-12-17)29(25,26)24-15-7-6-10-19(24)21-22-20(23-28-21)16-8-4-3-5-9-16/h3-5,8-9,11-14,19H,2,6-7,10,15H2,1H3/t19-/m0/s1
InChIKeyNGYRYQWGVKFZRK-IBGZPJMESA-N
MW413.50 g/mol
LogP4.05
Rot. Bonds6

About 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole

5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 52515333) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
PubChem CID52515333
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H23N3O4S/c1-2-27-17-11-13-18(14-12-17)29(25,26)24-15-7-6-10-19(24)21-22-20(23-28-21)16-8-4-3-5-9-16/h3-5,8-9,11-14,19H,2,6-7,10,15H2,1H3/t19-/m0/s1
InChIKeyNGYRYQWGVKFZRK-IBGZPJMESA-N
XLogP4.05
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973
(2R)-N,N-dimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-sulfonamide
CID 124605898
5-[1-(benzenesulfonyl)piperidin-2-yl]-3-ethyl-1,2,4-oxadiazole
CID 56728144
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
3-(4-fluorophenyl)-5-[(2R)-1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071732
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206278
(2R)-1-(4-ethoxyphenyl)sulfonyl-2-methylpiperidine
CID 847002
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
N,N-dimethyl-4-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 68688156

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole (CID 52515333) is 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole is CCOc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is NGYRYQWGVKFZRK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-27-17-11-13-18(14-12-17)29(25,26)24-15-7-6-10-19(24)21-22-20(23-28-21)16-8-4-3-5-9-16/h3-5,8-9,11-14,19H,2,6-7,10,15H2,1H3/t19-/m0/s1.
What are the key properties of 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole?
5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 413.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 52515333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).