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

C21H20F4N4O2S2 — CID 5213794

IUPAC3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N4O2S2/c1-14-13-28(20-26-19(27-32-20)11-15-5-7-17(22)8-6-15)9-10-29(14)33(30,31)18-4-2-3-16(12-18)21(23,24)25/h2-8,12,14H,9-11,13H2,1H3
InChIKeyMLBRCXOTLFEFRD-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.19
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 5213794) has the molecular formula C21H20F4N4O2S2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID5213794
Molecular FormulaC21H20F4N4O2S2
Molecular Weight500.54 g/mol
Exact Mass500.10
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N4O2S2/c1-14-13-28(20-26-19(27-32-20)11-15-5-7-17(22)8-6-15)9-10-29(14)33(30,31)18-4-2-3-16(12-18)21(23,24)25/h2-8,12,14H,9-11,13H2,1H3
InChIKeyMLBRCXOTLFEFRD-UHFFFAOYSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (CID 5213794) is 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is MLBRCXOTLFEFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2S2/c1-14-13-28(20-26-19(27-32-20)11-15-5-7-17(22)8-6-15)9-10-29(14)33(30,31)18-4-2-3-16(12-18)21(23,24)25/h2-8,12,14H,9-11,13H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 500.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 5213794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).