2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

C17H20F3N3O2S2 — CID 31418930

IUPAC2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCCc1nc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C17H20F3N3O2S2/c1-2-16-21-14(12-26-16)11-22-6-8-23(9-7-22)27(24,25)15-5-3-4-13(10-15)17(18,19)20/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyDFAXQDKGWWPVRR-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.23
Rot. Bonds5

About 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 31418930) has the molecular formula C17H20F3N3O2S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
PubChem CID31418930
Molecular FormulaC17H20F3N3O2S2
Molecular Weight419.49 g/mol
Exact Mass419.09
IUPAC Name2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCCc1nc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cs1
InChIInChI=1S/C17H20F3N3O2S2/c1-2-16-21-14(12-26-16)11-22-6-8-23(9-7-22)27(24,25)15-5-3-4-13(10-15)17(18,19)20/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyDFAXQDKGWWPVRR-UHFFFAOYSA-N
XLogP3.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole 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 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (CID 31418930) is 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is CCc1nc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cs1.
What is the InChIKey of 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is DFAXQDKGWWPVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S2/c1-2-16-21-14(12-26-16)11-22-6-8-23(9-7-22)27(24,25)15-5-3-4-13(10-15)17(18,19)20/h3-5,10,12H,2,6-9,11H2,1H3.
What are the key properties of 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 419.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 31418930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).