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

C20H18F4N4O2S2 — CID 24989016

IUPAC3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F4N4O2S2/c1-12-11-27(20-25-17(26-31-20)10-13-2-4-14(21)5-3-13)8-9-28(12)32(29,30)16-7-6-15(22)18(23)19(16)24/h2-7,12H,8-11H2,1H3
InChIKeyADVNCDJXXWYYCY-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.58
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 24989016) has the molecular formula C20H18F4N4O2S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID24989016
Molecular FormulaC20H18F4N4O2S2
Molecular Weight486.52 g/mol
Exact Mass486.08
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F4N4O2S2/c1-12-11-27(20-25-17(26-31-20)10-13-2-4-14(21)5-3-13)8-9-28(12)32(29,30)16-7-6-15(22)18(23)19(16)24/h2-7,12H,8-11H2,1H3
InChIKeyADVNCDJXXWYYCY-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (CID 24989016) is 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is ADVNCDJXXWYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2S2/c1-12-11-27(20-25-17(26-31-20)10-13-2-4-14(21)5-3-13)8-9-28(12)32(29,30)16-7-6-15(22)18(23)19(16)24/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 486.52 g/mol, XLogP of 3.58, 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-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 24989016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).