tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate

C13H19F3N4O2S — CID 112721914

IUPACtert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nsc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H19F3N4O2S/c1-12(2,3)22-11(21)20-6-4-19(5-7-20)8-9-17-10(23-18-9)13(14,15)16/h4-8H2,1-3H3
InChIKeyJUJPEHUVMLUPCO-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 112721914) has the molecular formula C13H19F3N4O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID112721914
Molecular FormulaC13H19F3N4O2S
Molecular Weight352.38 g/mol
Exact Mass352.12
IUPAC Nametert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nsc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H19F3N4O2S/c1-12(2,3)22-11(21)20-6-4-19(5-7-20)8-9-17-10(23-18-9)13(14,15)16/h4-8H2,1-3H3
InChIKeyJUJPEHUVMLUPCO-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
tert-butyl 4-(2H-tetrazol-5-ylmethyl)piperazine-1-carboxylate
CID 67972343
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate
CID 171094212
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
CID 121294490
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate (CID 112721914) is tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nsc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is JUJPEHUVMLUPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2S/c1-12(2,3)22-11(21)20-6-4-19(5-7-20)8-9-17-10(23-18-9)13(14,15)16/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 352.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 112721914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).