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

C20H23FN2O2S — CID 142795336

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H23FN2O2S/c1-20(2,19(24)25-16-11-23-9-7-13(16)8-10-23)17-12-26-18(22-17)14-3-5-15(21)6-4-14/h3-6,12-13,16H,7-11H2,1-2H3/t16-/m1/s1
InChIKeyGICPUAZLYZERHV-MRXNPFEDSA-N
MW374.48 g/mol
LogP3.86
Rot. Bonds4

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate (PubChem CID 142795336) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
PubChem CID142795336
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCC(C)(C(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H23FN2O2S/c1-20(2,19(24)25-16-11-23-9-7-13(16)8-10-23)17-12-26-18(22-17)14-3-5-15(21)6-4-14/h3-6,12-13,16H,7-11H2,1-2H3/t16-/m1/s1
InChIKeyGICPUAZLYZERHV-MRXNPFEDSA-N
XLogP3.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.86
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] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate (CID 142795336) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate is CC(C)(C(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate?
The InChIKey is GICPUAZLYZERHV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-20(2,19(24)25-16-11-23-9-7-13(16)8-10-23)17-12-26-18(22-17)14-3-5-15(21)6-4-14/h3-6,12-13,16H,7-11H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate has a molecular weight of 374.48 g/mol, XLogP of 3.86, 4 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] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 142795336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).