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

C16H19F3N4O3S — CID 42947950

IUPAC3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C16H19F3N4O3S/c1-11(15-20-12(2)21-26-15)22-7-9-23(10-8-22)27(24,25)14-5-3-13(4-6-14)16(17,18)19/h3-6,11H,7-10H2,1-2H3
InChIKeyXUHIDCWSAFEXJL-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.46
Rot. Bonds4

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

3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 42947950) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID42947950
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C16H19F3N4O3S/c1-11(15-20-12(2)21-26-15)22-7-9-23(10-8-22)27(24,25)14-5-3-13(4-6-14)16(17,18)19/h3-6,11H,7-10H2,1-2H3
InChIKeyXUHIDCWSAFEXJL-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 42947950) is 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1noc(C(C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is XUHIDCWSAFEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-11(15-20-12(2)21-26-15)22-7-9-23(10-8-22)27(24,25)14-5-3-13(4-6-14)16(17,18)19/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 3-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[1-[4-[4-(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-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42947950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).