[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate

C21H25FN2O2S — CID 157486388

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
SMILESCC(C)(CC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN2O2S/c1-21(2,11-19(25)26-17-12-24-9-7-14(17)8-10-24)18-13-27-20(23-18)15-3-5-16(22)6-4-15/h3-6,13-14,17H,7-12H2,1-2H3/t17-/m1/s1
InChIKeyBWTKNYLBKLZWLW-QGZVFWFLSA-N
MW388.51 g/mol
LogP4.25
Rot. Bonds5

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate (PubChem CID 157486388) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
PubChem CID157486388
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
SMILESCC(C)(CC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN2O2S/c1-21(2,11-19(25)26-17-12-24-9-7-14(17)8-10-24)18-13-27-20(23-18)15-3-5-16(22)6-4-15/h3-6,13-14,17H,7-12H2,1-2H3/t17-/m1/s1
InChIKeyBWTKNYLBKLZWLW-QGZVFWFLSA-N
XLogP4.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate (CID 157486388) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate is CC(C)(CC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate?
The InChIKey is BWTKNYLBKLZWLW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-21(2,11-19(25)26-17-12-24-9-7-14(17)8-10-24)18-13-27-20(23-18)15-3-5-16(22)6-4-15/h3-6,13-14,17H,7-12H2,1-2H3/t17-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate has a molecular weight of 388.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate is sourced from PubChem (CID 157486388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).