N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

C17H21N3S — CID 58578080

IUPACN-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=C(c1nsc2ccccc12)N(C)C1CN2CCC1CC2
InChIInChI=1S/C17H21N3S/c1-12(17-14-5-3-4-6-16(14)21-18-17)19(2)15-11-20-9-7-13(15)8-10-20/h3-6,13,15H,1,7-11H2,2H3
InChIKeyRAYSPVUKECAXEP-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.29
Rot. Bonds3

About N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 58578080) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID58578080
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=C(c1nsc2ccccc12)N(C)C1CN2CCC1CC2
InChIInChI=1S/C17H21N3S/c1-12(17-14-5-3-4-6-16(14)21-18-17)19(2)15-11-20-9-7-13(15)8-10-20/h3-6,13,15H,1,7-11H2,2H3
InChIKeyRAYSPVUKECAXEP-UHFFFAOYSA-N
XLogP3.29
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 58578080) is N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is C=C(c1nsc2ccccc12)N(C)C1CN2CCC1CC2.
What is the InChIKey of N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is RAYSPVUKECAXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-12(17-14-5-3-4-6-16(14)21-18-17)19(2)15-11-20-9-7-13(15)8-10-20/h3-6,13,15H,1,7-11H2,2H3.
What are the key properties of N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 299.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,2-benzothiazol-3-yl)ethenyl]-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 58578080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).