tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C14H18F3N3O3S — CID 141447759

IUPACtert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C14H18F3N3O3S/c1-13(2,3)23-12(22)20-6-4-19(5-7-20)11-18-8-9(24-11)10(21)14(15,16)17/h8H,4-7H2,1-3H3
InChIKeyVHLRXPLVHRMDIO-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 141447759) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID141447759
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Nametert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)C(F)(F)F)s2)CC1
InChIInChI=1S/C14H18F3N3O3S/c1-13(2,3)23-12(22)20-6-4-19(5-7-20)11-18-8-9(24-11)10(21)14(15,16)17/h8H,4-7H2,1-3H3
InChIKeyVHLRXPLVHRMDIO-UHFFFAOYSA-N
XLogP2.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 141447759) is tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)C(F)(F)F)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is VHLRXPLVHRMDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-13(2,3)23-12(22)20-6-4-19(5-7-20)11-18-8-9(24-11)10(21)14(15,16)17/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 2.95, 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-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 141447759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).