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

C22H23F3N4O2S2 — CID 5139444

IUPAC3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C(C)C3)n2)cc1
InChIInChI=1S/C22H23F3N4O2S2/c1-15-6-8-17(9-7-15)12-20-26-21(32-27-20)28-10-11-29(16(2)14-28)33(30,31)19-5-3-4-18(13-19)22(23,24)25/h3-9,13,16H,10-12,14H2,1-2H3
InChIKeyRFFGHJVYXPQTMX-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.36
Rot. Bonds5

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

3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 5139444) has the molecular formula C22H23F3N4O2S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID5139444
Molecular FormulaC22H23F3N4O2S2
Molecular Weight496.58 g/mol
Exact Mass496.12
IUPAC Name3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C(C)C3)n2)cc1
InChIInChI=1S/C22H23F3N4O2S2/c1-15-6-8-17(9-7-15)12-20-26-21(32-27-20)28-10-11-29(16(2)14-28)33(30,31)19-5-3-4-18(13-19)22(23,24)25/h3-9,13,16H,10-12,14H2,1-2H3
InChIKeyRFFGHJVYXPQTMX-UHFFFAOYSA-N
XLogP4.36
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.36
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-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (CID 5139444) is 3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C(C)C3)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is RFFGHJVYXPQTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S2/c1-15-6-8-17(9-7-15)12-20-26-21(32-27-20)28-10-11-29(16(2)14-28)33(30,31)19-5-3-4-18(13-19)22(23,24)25/h3-9,13,16H,10-12,14H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-methylphenyl)methyl]-5-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 496.58 g/mol, XLogP of 4.36, 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-[3-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 5139444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).