2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone

C17H17F3N2O2S — CID 58578070

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1nsc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)24-12-1-2-13-15(8-12)25-21-16(13)14(23)7-11-9-22-5-3-10(11)4-6-22/h1-2,8,10-11H,3-7,9H2/t11-/m0/s1
InChIKeyVSFOTKCLFWVLRH-NSHDSACASA-N
MW370.40 g/mol
LogP4.11
Rot. Bonds4

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone (PubChem CID 58578070) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone
PubChem CID58578070
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1nsc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)24-12-1-2-13-15(8-12)25-21-16(13)14(23)7-11-9-22-5-3-10(11)4-6-22/h1-2,8,10-11H,3-7,9H2/t11-/m0/s1
InChIKeyVSFOTKCLFWVLRH-NSHDSACASA-N
XLogP4.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone (CID 58578070) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone is O=C(C[C@H]1CN2CCC1CC2)c1nsc2cc(OC(F)(F)F)ccc12.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone?
The InChIKey is VSFOTKCLFWVLRH-NSHDSACASA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c18-17(19,20)24-12-1-2-13-15(8-12)25-21-16(13)14(23)7-11-9-22-5-3-10(11)4-6-22/h1-2,8,10-11H,3-7,9H2/t11-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone has a molecular weight of 370.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 58578070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).