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

C15H18F3N4O3S+ — CID 8689817

IUPAC2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)o1
InChIInChI=1S/C15H17F3N4O3S/c1-11-19-20-14(25-11)10-21-6-8-22(9-7-21)26(23,24)13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-10H2,1H3/p+1
InChIKeyJNGUKQCTAAVXNF-UHFFFAOYSA-O
MW391.40 g/mol
LogP0.49
Rot. Bonds4

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

2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 8689817) has the molecular formula C15H18F3N4O3S+ and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID8689817
Molecular FormulaC15H18F3N4O3S+
Molecular Weight391.40 g/mol
Exact Mass391.10
IUPAC Name2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)o1
InChIInChI=1S/C15H17F3N4O3S/c1-11-19-20-14(25-11)10-21-6-8-22(9-7-21)26(23,24)13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-10H2,1H3/p+1
InChIKeyJNGUKQCTAAVXNF-UHFFFAOYSA-O
XLogP0.49
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole (CID 8689817) is 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole is Cc1nnc(C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)o1.
What is the InChIKey of 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is JNGUKQCTAAVXNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17F3N4O3S/c1-11-19-20-14(25-11)10-21-6-8-22(9-7-21)26(23,24)13-5-3-2-4-12(13)15(16,17)18/h2-5H,6-10H2,1H3/p+1.
What are the key properties of 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 391.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8689817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).