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

C16H19F3N4O3S — CID 55531129

IUPAC3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C16H19F3N4O3S/c1-11(15-20-12(2)21-26-15)22-6-8-23(9-7-22)27(24,25)14-5-3-4-13(10-14)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeySXZJJXJTQNNRSL-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.46
Rot. Bonds4

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

3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 55531129) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID55531129
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C16H19F3N4O3S/c1-11(15-20-12(2)21-26-15)22-6-8-23(9-7-22)27(24,25)14-5-3-4-13(10-14)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3
InChIKeySXZJJXJTQNNRSL-UHFFFAOYSA-N
XLogP2.46
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 42947950
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
5-[1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 42948004
N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 166203944
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121098873
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
3-methyl-5-[(1S)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 37139535
(2S)-N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8689356

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 55531129) is 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1noc(C(C)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is SXZJJXJTQNNRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-11(15-20-12(2)21-26-15)22-6-8-23(9-7-22)27(24,25)14-5-3-4-13(10-14)16(17,18)19/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 404.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55531129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).