tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C21H24FN3O3S — CID 25026712

IUPACtert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(C#N)cc3F)cs2)CC1
InChIInChI=1S/C21H24FN3O3S/c1-21(2,3)28-20(26)25-8-6-15(7-9-25)19-24-16(13-29-19)12-27-18-5-4-14(11-23)10-17(18)22/h4-5,10,13,15H,6-9,12H2,1-3H3
InChIKeyIRASYOKJNDQLGQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 25026712) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID25026712
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Nametert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(C#N)cc3F)cs2)CC1
InChIInChI=1S/C21H24FN3O3S/c1-21(2,3)28-20(26)25-8-6-15(7-9-25)19-24-16(13-29-19)12-27-18-5-4-14(11-23)10-17(18)22/h4-5,10,13,15H,6-9,12H2,1-3H3
InChIKeyIRASYOKJNDQLGQ-UHFFFAOYSA-N
XLogP4.85
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 25026712) is tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(C#N)cc3F)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is IRASYOKJNDQLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-21(2,3)28-20(26)25-8-6-15(7-9-25)19-24-16(13-29-19)12-27-18-5-4-14(11-23)10-17(18)22/h4-5,10,13,15H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25026712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).