3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid

C19H18F3N3O3S — CID 159425567

IUPAC3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)nsc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3OS.C2HF3O2/c18-9-11-1-2-14-16(7-11)22-19-17(14)15(21)8-13-10-20-5-3-12(13)4-6-20;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6,8,10H2;(H,6,7)/t13-;/m0./s1
InChIKeyGOKQGAMBERWRQP-ZOWNYOTGSA-N
MW425.43 g/mol
LogP3.72
Rot. Bonds3

About 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid

3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 159425567) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID159425567
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)nsc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3OS.C2HF3O2/c18-9-11-1-2-14-16(7-11)22-19-17(14)15(21)8-13-10-20-5-3-12(13)4-6-20;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6,8,10H2;(H,6,7)/t13-;/m0./s1
InChIKeyGOKQGAMBERWRQP-ZOWNYOTGSA-N
XLogP3.72
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 159425567) is 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)nsc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is GOKQGAMBERWRQP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H17N3OS.C2HF3O2/c18-9-11-1-2-14-16(7-11)22-19-17(14)15(21)8-13-10-20-5-3-12(13)4-6-20;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6,8,10H2;(H,6,7)/t13-;/m0./s1.
What are the key properties of 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid?
3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 425.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159425567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).