N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine

C15H19N3S — CID 66636896

IUPACN-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine
SMILESc1nc2ccc(NC[C@@H]3CN4CCC3CC4)cc2s1
InChIInChI=1S/C15H19N3S/c1-2-14-15(19-10-17-14)7-13(1)16-8-12-9-18-5-3-11(12)4-6-18/h1-2,7,10-12,16H,3-6,8-9H2/t12-/m1/s1
InChIKeyFFCCJECTCDWZIA-GFCCVEGCSA-N
MW273.40 g/mol
LogP3.05
Rot. Bonds3

About N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine

N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine (PubChem CID 66636896) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine
PubChem CID66636896
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC NameN-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine
SMILESc1nc2ccc(NC[C@@H]3CN4CCC3CC4)cc2s1
InChIInChI=1S/C15H19N3S/c1-2-14-15(19-10-17-14)7-13(1)16-8-12-9-18-5-3-11(12)4-6-18/h1-2,7,10-12,16H,3-6,8-9H2/t12-/m1/s1
InChIKeyFFCCJECTCDWZIA-GFCCVEGCSA-N
XLogP3.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine (CID 66636896) is N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine is c1nc2ccc(NC[C@@H]3CN4CCC3CC4)cc2s1.
What is the InChIKey of N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine?
The InChIKey is FFCCJECTCDWZIA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-14-15(19-10-17-14)7-13(1)16-8-12-9-18-5-3-11(12)4-6-18/h1-2,7,10-12,16H,3-6,8-9H2/t12-/m1/s1.
What are the key properties of N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine?
N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine has a molecular weight of 273.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66636896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).