2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone

C16H18N2OS — CID 58416547

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1cccc2ncsc12
InChIInChI=1S/C16H18N2OS/c19-15(8-12-9-18-6-4-11(12)5-7-18)13-2-1-3-14-16(13)20-10-17-14/h1-3,10-12H,4-9H2/t12-/m1/s1
InChIKeyPICIHOZQOPENLI-GFCCVEGCSA-N
MW286.40 g/mol
LogP3.21
Rot. Bonds3

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone (PubChem CID 58416547) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone
PubChem CID58416547
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1cccc2ncsc12
InChIInChI=1S/C16H18N2OS/c19-15(8-12-9-18-6-4-11(12)5-7-18)13-2-1-3-14-16(13)20-10-17-14/h1-3,10-12H,4-9H2/t12-/m1/s1
InChIKeyPICIHOZQOPENLI-GFCCVEGCSA-N
XLogP3.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.21
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-(1,3-benzothiazol-7-yl)ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone (CID 58416547) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone is O=C(C[C@@H]1CN2CCC1CC2)c1cccc2ncsc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone?
The InChIKey is PICIHOZQOPENLI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-15(8-12-9-18-6-4-11(12)5-7-18)13-2-1-3-14-16(13)20-10-17-14/h1-3,10-12H,4-9H2/t12-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1,3-benzothiazol-7-yl)ethanone has a molecular weight of 286.40 g/mol, XLogP of 3.21, 3 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-(1,3-benzothiazol-7-yl)ethanone is sourced from PubChem (CID 58416547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).