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

C21H21F3N4O2S2 — CID 3290922

IUPAC3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C21H21F3N4O2S2/c1-15-5-7-16(8-6-15)13-19-25-20(31-26-19)27-9-11-28(12-10-27)32(29,30)18-4-2-3-17(14-18)21(22,23)24/h2-8,14H,9-13H2,1H3
InChIKeyUMTGSTPPGSBOKZ-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.97
Rot. Bonds5

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

3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 3290922) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID3290922
Molecular FormulaC21H21F3N4O2S2
Molecular Weight482.55 g/mol
Exact Mass482.11
IUPAC Name3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C21H21F3N4O2S2/c1-15-5-7-16(8-6-15)13-19-25-20(31-26-19)27-9-11-28(12-10-27)32(29,30)18-4-2-3-17(14-18)21(22,23)24/h2-8,14H,9-13H2,1H3
InChIKeyUMTGSTPPGSBOKZ-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (CID 3290922) is 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is UMTGSTPPGSBOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c1-15-5-7-16(8-6-15)13-19-25-20(31-26-19)27-9-11-28(12-10-27)32(29,30)18-4-2-3-17(14-18)21(22,23)24/h2-8,14H,9-13H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 482.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 3290922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).