5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C18H21F3N4OS — CID 96530205

IUPAC5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CN3CCN([C@H]4CCSC4)CC3)n2)cc1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)14-3-1-13(2-4-14)17-22-16(26-23-17)11-24-6-8-25(9-7-24)15-5-10-27-12-15/h1-4,15H,5-12H2/t15-/m0/s1
InChIKeyCLYPVXSEYYANAD-HNNXBMFYSA-N
MW398.45 g/mol
LogP3.38
Rot. Bonds4

About 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 96530205) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID96530205
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CN3CCN([C@H]4CCSC4)CC3)n2)cc1
InChIInChI=1S/C18H21F3N4OS/c19-18(20,21)14-3-1-13(2-4-14)17-22-16(26-23-17)11-24-6-8-25(9-7-24)15-5-10-27-12-15/h1-4,15H,5-12H2/t15-/m0/s1
InChIKeyCLYPVXSEYYANAD-HNNXBMFYSA-N
XLogP3.38
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32741986
5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 47089231
(2R,6S)-2,6-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 25310094
2-methyl-N-[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]propanamide
CID 55739060
5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 155948405
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32655601
5-[(4-pentylsulfonylpiperazin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 86936879
4-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methyl]morpholine
CID 6486002
3-(4-methylphenyl)-5-[[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 78828548
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 38157549
3-(4-chlorophenyl)-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 27122901

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 96530205) is 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(CN3CCN([C@H]4CCSC4)CC3)n2)cc1.
What is the InChIKey of 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CLYPVXSEYYANAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c19-18(20,21)14-3-1-13(2-4-14)17-22-16(26-23-17)11-24-6-8-25(9-7-24)15-5-10-27-12-15/h1-4,15H,5-12H2/t15-/m0/s1.
What are the key properties of 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 398.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3S)-thiolan-3-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 96530205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).