[2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid

C23H21F3N4O3S2 — CID 87257852

IUPAC[2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid
SMILESN#CSc1cc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc2sc(N)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4OS2.C2HF3O2/c22-12-27-18-9-15(10-19-20(18)24-21(23)28-19)13-1-3-16(4-2-13)26-17-11-25-7-5-14(17)6-8-25;3-2(4,5)1(6)7/h1-4,9-10,14,17H,5-8,11H2,(H2,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyBOLFOJFQKQXTOD-LMOVPXPDSA-N
MW522.57 g/mol
LogP5.22
Rot. Bonds4

About [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid

[2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid (PubChem CID 87257852) has the molecular formula C23H21F3N4O3S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid
PubChem CID87257852
Molecular FormulaC23H21F3N4O3S2
Molecular Weight522.57 g/mol
Exact Mass522.10
IUPAC Name[2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid
SMILESN#CSc1cc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc2sc(N)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4OS2.C2HF3O2/c22-12-27-18-9-15(10-19-20(18)24-21(23)28-19)13-1-3-16(4-2-13)26-17-11-25-7-5-14(17)6-8-25;3-2(4,5)1(6)7/h1-4,9-10,14,17H,5-8,11H2,(H2,23,24);(H,6,7)/t17-;/m0./s1
InChIKeyBOLFOJFQKQXTOD-LMOVPXPDSA-N
XLogP5.22
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid (CID 87257852) is [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid is N#CSc1cc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc2sc(N)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid?
The InChIKey is BOLFOJFQKQXTOD-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H20N4OS2.C2HF3O2/c22-12-27-18-9-15(10-19-20(18)24-21(23)28-19)13-1-3-16(4-2-13)26-17-11-25-7-5-14(17)6-8-25;3-2(4,5)1(6)7/h1-4,9-10,14,17H,5-8,11H2,(H2,23,24);(H,6,7)/t17-;/m0./s1.
What are the key properties of [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid?
[2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid has a molecular weight of 522.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-1,3-benzothiazol-4-yl] thiocyanate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87257852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).