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

C14H20F3N3O2S — CID 171701266

IUPACtert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C14H20F3N3O2S/c1-13(2,3)22-12(21)20-6-4-19(5-7-20)8-11-18-10(9-23-11)14(15,16)17/h9H,4-8H2,1-3H3
InChIKeyXDJAIYRPNUAMHJ-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.21
Rot. Bonds2

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

tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 171701266) has the molecular formula C14H20F3N3O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID171701266
Molecular FormulaC14H20F3N3O2S
Molecular Weight351.39 g/mol
Exact Mass351.12
IUPAC Nametert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C14H20F3N3O2S/c1-13(2,3)22-12(21)20-6-4-19(5-7-20)8-11-18-10(9-23-11)14(15,16)17/h9H,4-8H2,1-3H3
InChIKeyXDJAIYRPNUAMHJ-UHFFFAOYSA-N
XLogP3.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 71844755
tert-butyl 4-[N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815243
tert-butyl 4-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617919
tert-butyl 4-[[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 112721914
tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111616786
tert-butyl 4-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxylate
CID 171094212
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
tert-butyl 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]piperazine-1-carboxylate
CID 114518367
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617314
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate (CID 171701266) is tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XDJAIYRPNUAMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2S/c1-13(2,3)22-12(21)20-6-4-19(5-7-20)8-11-18-10(9-23-11)14(15,16)17/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 351.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171701266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).