2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone

C22H21FN2OS — CID 58416536

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1nsc2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C22H21FN2OS/c23-18-4-1-14(2-5-18)16-3-6-19-21(12-16)27-24-22(19)20(26)11-17-13-25-9-7-15(17)8-10-25/h1-6,12,15,17H,7-11,13H2/t17-/m1/s1
InChIKeyZOEHBJFUNSLXIP-QGZVFWFLSA-N
MW380.49 g/mol
LogP5.02
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone (PubChem CID 58416536) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone
PubChem CID58416536
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1nsc2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C22H21FN2OS/c23-18-4-1-14(2-5-18)16-3-6-19-21(12-16)27-24-22(19)20(26)11-17-13-25-9-7-15(17)8-10-25/h1-6,12,15,17H,7-11,13H2/t17-/m1/s1
InChIKeyZOEHBJFUNSLXIP-QGZVFWFLSA-N
XLogP5.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone (CID 58416536) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone is O=C(C[C@@H]1CN2CCC1CC2)c1nsc2cc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone?
The InChIKey is ZOEHBJFUNSLXIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21FN2OS/c23-18-4-1-14(2-5-18)16-3-6-19-21(12-16)27-24-22(19)20(26)11-17-13-25-9-7-15(17)8-10-25/h1-6,12,15,17H,7-11,13H2/t17-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-fluorophenyl)-1,2-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 58416536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).