N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide

C16H16F3N3O2S — CID 11595855

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1nsc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)24-10-1-2-11-13(7-10)25-21-14(11)15(23)20-12-8-22-5-3-9(12)4-6-22/h1-2,7,9,12H,3-6,8H2,(H,20,23)/t12-/m0/s1
InChIKeyPYJHICYTADLVQL-LBPRGKRZSA-N
MW371.38 g/mol
LogP3.02
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide (PubChem CID 11595855) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
PubChem CID11595855
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1nsc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)24-10-1-2-11-13(7-10)25-21-14(11)15(23)20-12-8-22-5-3-9(12)4-6-22/h1-2,7,9,12H,3-6,8H2,(H,20,23)/t12-/m0/s1
InChIKeyPYJHICYTADLVQL-LBPRGKRZSA-N
XLogP3.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide
CID 58852167
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide
CID 10047635
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1,2-benzothiazole-3-carboxamide;formic acid
CID 157486083
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-yl-1,2-benzothiazole-3-carboxamide;formic acid
CID 11742591
methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate
CID 58578133
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
CID 161335303
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide
CID 58852191
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(3S)-3-(dimethylamino)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 143432095
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 157242844
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 159426695
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
CID 87317320
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide
CID 163841433

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide (CID 11595855) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1nsc2cc(OC(F)(F)F)ccc12.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide?
The InChIKey is PYJHICYTADLVQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)24-10-1-2-11-13(7-10)25-21-14(11)15(23)20-12-8-22-5-3-9(12)4-6-22/h1-2,7,9,12H,3-6,8H2,(H,20,23)/t12-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 11595855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).