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

C18H23F3N4O3S — CID 18231474

IUPAC3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H23F3N4O3S/c1-13(2)11-16-22-17(28-23-16)12-24-7-9-25(10-8-24)29(26,27)15-5-3-14(4-6-15)18(19,20)21/h3-6,13H,7-12H2,1-2H3
InChIKeyHOOSXBXCRHRUFX-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.79
Rot. Bonds6

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

3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 18231474) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID18231474
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H23F3N4O3S/c1-13(2)11-16-22-17(28-23-16)12-24-7-9-25(10-8-24)29(26,27)15-5-3-14(4-6-15)18(19,20)21/h3-6,13H,7-12H2,1-2H3
InChIKeyHOOSXBXCRHRUFX-UHFFFAOYSA-N
XLogP2.79
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 18155952
5-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 30669379
5-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 32873847
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 42947950
2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31841346
3-propan-2-yl-5-[[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55525035
1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 146052968
3-(2-methylpropyl)-5-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 134018585
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 134056304
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
5-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55487592

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 18231474) is 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is CC(C)Cc1noc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is HOOSXBXCRHRUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-13(2)11-16-22-17(28-23-16)12-24-7-9-25(10-8-24)29(26,27)15-5-3-14(4-6-15)18(19,20)21/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 432.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 18231474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).