tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C23H28F2N2O4S — CID 25026710

IUPACtert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCC(=O)c1cc(F)c(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1
InChIInChI=1S/C23H28F2N2O4S/c1-5-19(28)15-10-17(24)20(18(25)11-15)30-12-16-13-32-21(26-16)14-6-8-27(9-7-14)22(29)31-23(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3
InChIKeyKAJFZHSAZNIWII-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 25026710) has the molecular formula C23H28F2N2O4S and a molecular weight of 466.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID25026710
Molecular FormulaC23H28F2N2O4S
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Nametert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCC(=O)c1cc(F)c(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1
InChIInChI=1S/C23H28F2N2O4S/c1-5-19(28)15-10-17(24)20(18(25)11-15)30-12-16-13-32-21(26-16)14-6-8-27(9-7-14)22(29)31-23(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3
InChIKeyKAJFZHSAZNIWII-UHFFFAOYSA-N
XLogP5.71
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.71
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-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 25026710) is tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCC(=O)c1cc(F)c(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is KAJFZHSAZNIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O4S/c1-5-19(28)15-10-17(24)20(18(25)11-15)30-12-16-13-32-21(26-16)14-6-8-27(9-7-14)22(29)31-23(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25026710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).