4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide

C21H20FN3OS — CID 141084994

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide
SMILESNC(=O)c1nsc2cc(-c3cccc(F)c3)cc(C3CN4CCC3CC4)c12
InChIInChI=1S/C21H20FN3OS/c22-15-3-1-2-13(8-15)14-9-16(17-11-25-6-4-12(17)5-7-25)19-18(10-14)27-24-20(19)21(23)26/h1-3,8-10,12,17H,4-7,11H2,(H2,23,26)
InChIKeyLFICNQODVHUGAY-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.01
Rot. Bonds3

About 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide

4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide (PubChem CID 141084994) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide
PubChem CID141084994
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide
SMILESNC(=O)c1nsc2cc(-c3cccc(F)c3)cc(C3CN4CCC3CC4)c12
InChIInChI=1S/C21H20FN3OS/c22-15-3-1-2-13(8-15)14-9-16(17-11-25-6-4-12(17)5-7-25)19-18(10-14)27-24-20(19)21(23)26/h1-3,8-10,12,17H,4-7,11H2,(H2,23,26)
InChIKeyLFICNQODVHUGAY-UHFFFAOYSA-N
XLogP4.01
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide (CID 141084994) is 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide is NC(=O)c1nsc2cc(-c3cccc(F)c3)cc(C3CN4CCC3CC4)c12.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide?
The InChIKey is LFICNQODVHUGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-15-3-1-2-13(8-15)14-9-16(17-11-25-6-4-12(17)5-7-25)19-18(10-14)27-24-20(19)21(23)26/h1-3,8-10,12,17H,4-7,11H2,(H2,23,26).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide?
4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 141084994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).