tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

C21H25F3N2O3S — CID 167743335

IUPACtert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc(-c3ccc(OCC(F)F)cc3F)n2)CC1
InChIInChI=1S/C21H25F3N2O3S/c1-21(2,3)29-20(27)26-8-6-13(7-9-26)17-12-30-19(25-17)15-5-4-14(10-16(15)22)28-11-18(23)24/h4-5,10,12-13,18H,6-9,11H2,1-3H3
InChIKeyIVBWTRMLLIYJSK-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 167743335) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID167743335
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC Nametert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc(-c3ccc(OCC(F)F)cc3F)n2)CC1
InChIInChI=1S/C21H25F3N2O3S/c1-21(2,3)29-20(27)26-8-6-13(7-9-26)17-12-30-19(25-17)15-5-4-14(10-16(15)22)28-11-18(23)24/h4-5,10,12-13,18H,6-9,11H2,1-3H3
InChIKeyIVBWTRMLLIYJSK-UHFFFAOYSA-N
XLogP5.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-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-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 167743335) is tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2csc(-c3ccc(OCC(F)F)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is IVBWTRMLLIYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-21(2,3)29-20(27)26-8-6-13(7-9-26)17-12-30-19(25-17)15-5-4-14(10-16(15)22)28-11-18(23)24/h4-5,10,12-13,18H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(2,2-difluoroethoxy)-2-fluorophenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167743335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).