3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine

C14H21N3S — CID 61331499

IUPAC3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESNC1(c2nc3c(s2)CCCC3)CN2CCC1CC2
InChIInChI=1S/C14H21N3S/c15-14(9-17-7-5-10(14)6-8-17)13-16-11-3-1-2-4-12(11)18-13/h10H,1-9,15H2
InChIKeyBGBWWSMZUGRYRB-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.90
Rot. Bonds1

About 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine

3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 61331499) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID61331499
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESNC1(c2nc3c(s2)CCCC3)CN2CCC1CC2
InChIInChI=1S/C14H21N3S/c15-14(9-17-7-5-10(14)6-8-17)13-16-11-3-1-2-4-12(11)18-13/h10H,1-9,15H2
InChIKeyBGBWWSMZUGRYRB-UHFFFAOYSA-N
XLogP1.90
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 61331499) is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine is NC1(c2nc3c(s2)CCCC3)CN2CCC1CC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BGBWWSMZUGRYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c15-14(9-17-7-5-10(14)6-8-17)13-16-11-3-1-2-4-12(11)18-13/h10H,1-9,15H2.
What are the key properties of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 263.41 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 61331499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).