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

C22H23N3O4S — CID 53130647

IUPAC1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-3-5-19(6-4-15)22-23-21(24-29-22)18-11-13-25(14-12-18)30(27,28)20-9-7-17(8-10-20)16(2)26/h3-10,18H,11-14H2,1-2H3
InChIKeyCFYHGOUUHUIZRK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.82
Rot. Bonds5

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

1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 53130647) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID53130647
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-3-5-19(6-4-15)22-23-21(24-29-22)18-11-13-25(14-12-18)30(27,28)20-9-7-17(8-10-20)16(2)26/h3-10,18H,11-14H2,1-2H3
InChIKeyCFYHGOUUHUIZRK-UHFFFAOYSA-N
XLogP3.82
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835872
5-(4-chlorophenyl)-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 53130663
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130639
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 92896427
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53130747
1-[4-[4-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 1453713
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130631
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 53130697
5-phenyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 50835869
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 53130647) is 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(C)cc4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is CFYHGOUUHUIZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-3-5-19(6-4-15)22-23-21(24-29-22)18-11-13-25(14-12-18)30(27,28)20-9-7-17(8-10-20)16(2)26/h3-10,18H,11-14H2,1-2H3.
What are the key properties of 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 425.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 53130647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).