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

C16H25F3N4O2S — CID 75426896

IUPACtert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C16H25F3N4O2S/c1-15(2,3)25-14(24)23-9-7-22(8-10-23)6-4-5-20-13-21-12(11-26-13)16(17,18)19/h11H,4-10H2,1-3H3,(H,20,21)
InChIKeyXUPQSKBLLWINQA-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.52
Rot. Bonds5

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

tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate (PubChem CID 75426896) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate
PubChem CID75426896
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Nametert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C16H25F3N4O2S/c1-15(2,3)25-14(24)23-9-7-22(8-10-23)6-4-5-20-13-21-12(11-26-13)16(17,18)19/h11H,4-10H2,1-3H3,(H,20,21)
InChIKeyXUPQSKBLLWINQA-UHFFFAOYSA-N
XLogP3.52
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]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-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate (CID 75426896) is tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNc2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is XUPQSKBLLWINQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-15(2,3)25-14(24)23-9-7-22(8-10-23)6-4-5-20-13-21-12(11-26-13)16(17,18)19/h11H,4-10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 75426896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).