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

C22H27FN2O4S — CID 25026711

IUPACtert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1
InChIInChI=1S/C22H27FN2O4S/c1-14(26)16-5-6-19(18(23)11-16)28-12-17-13-30-20(24-17)15-7-9-25(10-8-15)21(27)29-22(2,3)4/h5-6,11,13,15H,7-10,12H2,1-4H3
InChIKeyOXKBPRGWOSAPFH-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.18
Rot. Bonds5

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

tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 25026711) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID25026711
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Nametert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1ccc(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1
InChIInChI=1S/C22H27FN2O4S/c1-14(26)16-5-6-19(18(23)11-16)28-12-17-13-30-20(24-17)15-7-9-25(10-8-15)21(27)29-22(2,3)4/h5-6,11,13,15H,7-10,12H2,1-4H3
InChIKeyOXKBPRGWOSAPFH-UHFFFAOYSA-N
XLogP5.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.18
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-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 25026711) is tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(=O)c1ccc(OCc2csc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is OXKBPRGWOSAPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-14(26)16-5-6-19(18(23)11-16)28-12-17-13-30-20(24-17)15-7-9-25(10-8-15)21(27)29-22(2,3)4/h5-6,11,13,15H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 5.18, 5 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-acetyl-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25026711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).