tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C21H27FN2O3S2 — CID 134241342

IUPACtert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCSc1ccc(OCc2cnc(C3(F)CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIInChI=1S/C21H27FN2O3S2/c1-20(2,3)27-19(25)24-11-9-21(22,10-12-24)18-23-13-17(29-18)14-26-15-5-7-16(28-4)8-6-15/h5-8,13H,9-12,14H2,1-4H3
InChIKeyFZBYZAFTSSSIQC-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 134241342) has the molecular formula C21H27FN2O3S2 and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID134241342
Molecular FormulaC21H27FN2O3S2
Molecular Weight438.59 g/mol
Exact Mass438.14
IUPAC Nametert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCSc1ccc(OCc2cnc(C3(F)CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIInChI=1S/C21H27FN2O3S2/c1-20(2,3)27-19(25)24-11-9-21(22,10-12-24)18-23-13-17(29-18)14-26-15-5-7-16(28-4)8-6-15/h5-8,13H,9-12,14H2,1-4H3
InChIKeyFZBYZAFTSSSIQC-UHFFFAOYSA-N
XLogP5.64
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 134241342) is tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CSc1ccc(OCc2cnc(C3(F)CCN(C(=O)OC(C)(C)C)CC3)s2)cc1.
What is the InChIKey of tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FZBYZAFTSSSIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S2/c1-20(2,3)27-19(25)24-11-9-21(22,10-12-24)18-23-13-17(29-18)14-26-15-5-7-16(28-4)8-6-15/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[5-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134241342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).