3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole

C20H20F2N4O2S2 — CID 4663556

IUPAC3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20F2N4O2S2/c1-14-13-25(10-11-26(14)30(27,28)18-8-6-17(22)7-9-18)20-23-19(24-29-20)12-15-2-4-16(21)5-3-15/h2-9,14H,10-13H2,1H3
InChIKeyCQMHJSRNNNJHQB-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.31
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 4663556) has the molecular formula C20H20F2N4O2S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID4663556
Molecular FormulaC20H20F2N4O2S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20F2N4O2S2/c1-14-13-25(10-11-26(14)30(27,28)18-8-6-17(22)7-9-18)20-23-19(24-29-20)12-15-2-4-16(21)5-3-15/h2-9,14H,10-13H2,1H3
InChIKeyCQMHJSRNNNJHQB-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-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-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole (CID 4663556) is 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is CQMHJSRNNNJHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S2/c1-14-13-25(10-11-26(14)30(27,28)18-8-6-17(22)7-9-18)20-23-19(24-29-20)12-15-2-4-16(21)5-3-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 450.54 g/mol, XLogP of 3.31, 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-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 4663556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).