tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

C21H27FN2O3S — CID 167897262

IUPACtert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCOCc1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)27-20(25)24-9-7-14(8-10-24)18-13-28-19(23-18)15-5-6-16(12-26-4)17(22)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyQKCKJHYTWHDQCB-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 167897262) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID167897262
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Nametert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCOCc1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)cc1F
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)27-20(25)24-9-7-14(8-10-24)18-13-28-19(23-18)15-5-6-16(12-26-4)17(22)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyQKCKJHYTWHDQCB-UHFFFAOYSA-N
XLogP5.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 167897262) is tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is COCc1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)cc1F.
What is the InChIKey of tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is QKCKJHYTWHDQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-21(2,3)27-20(25)24-9-7-14(8-10-24)18-13-28-19(23-18)15-5-6-16(12-26-4)17(22)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-fluoro-4-(methoxymethyl)phenyl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167897262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).