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

C17H17N3OS — CID 58578024

IUPAC3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C17H17N3OS/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/h1-2,7,12-13H,3-6,8,10H2/t13-/m0/s1
InChIKeyLQHODIBPKQPTPX-ZDUSSCGKSA-N
MW311.41 g/mol
LogP3.08
Rot. Bonds3

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

3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile (PubChem CID 58578024) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile
PubChem CID58578024
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C17H17N3OS/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/h1-2,7,12-13H,3-6,8,10H2/t13-/m0/s1
InChIKeyLQHODIBPKQPTPX-ZDUSSCGKSA-N
XLogP3.08
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile (CID 58578024) is 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile.
What is the SMILES notation for 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile?
The canonical SMILES for 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile is N#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)nsc2c1.
What is the InChIKey of 3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile?
The InChIKey is LQHODIBPKQPTPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N3OS/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/h1-2,7,12-13H,3-6,8,10H2/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?
3-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazole-6-carbonitrile has a molecular weight of 311.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 58578024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).