5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C22H23F3N4O3S — CID 24680085

IUPAC5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c(C)c1
InChIInChI=1S/C22H23F3N4O3S/c1-15-6-7-19(16(2)12-15)33(30,31)29-10-8-28(9-11-29)14-20-26-21(27-32-20)17-4-3-5-18(13-17)22(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOHCKQYFJMQGQFB-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.88
Rot. Bonds5

About 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 24680085) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID24680085
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c(C)c1
InChIInChI=1S/C22H23F3N4O3S/c1-15-6-7-19(16(2)12-15)33(30,31)29-10-8-28(9-11-29)14-20-26-21(27-32-20)17-4-3-5-18(13-17)22(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOHCKQYFJMQGQFB-UHFFFAOYSA-N
XLogP3.88
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55487592
5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134036376
5-pyrrolidin-1-ylsulfonyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 30175663
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
N-(3-fluoro-4-methylphenyl)-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 30668167
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
5-[(4-quinoxalin-2-ylpiperazin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 52555417
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46689292

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 24680085) is 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c(C)c1.
What is the InChIKey of 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is OHCKQYFJMQGQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-15-6-7-19(16(2)12-15)33(30,31)29-10-8-28(9-11-29)14-20-26-21(27-32-20)17-4-3-5-18(13-17)22(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 480.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24680085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).