N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine

C16H19N3S — CID 59797448

IUPACN-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine
SMILESC=C(Nc1cccc2sncc12)C1CN2CCC1CC2
InChIInChI=1S/C16H19N3S/c1-11(14-10-19-7-5-12(14)6-8-19)18-15-3-2-4-16-13(15)9-17-20-16/h2-4,9,12,14,18H,1,5-8,10H2
InChIKeyTXQAKQKYHHUJGA-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.56
Rot. Bonds3

About N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine

N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine (PubChem CID 59797448) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine
PubChem CID59797448
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC NameN-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine
SMILESC=C(Nc1cccc2sncc12)C1CN2CCC1CC2
InChIInChI=1S/C16H19N3S/c1-11(14-10-19-7-5-12(14)6-8-19)18-15-3-2-4-16-13(15)9-17-20-16/h2-4,9,12,14,18H,1,5-8,10H2
InChIKeyTXQAKQKYHHUJGA-UHFFFAOYSA-N
XLogP3.56
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine?
The IUPAC name of N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine (CID 59797448) is N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine.
What is the SMILES notation for N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine?
The canonical SMILES for N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine is C=C(Nc1cccc2sncc12)C1CN2CCC1CC2.
What is the InChIKey of N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine?
The InChIKey is TXQAKQKYHHUJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-11(14-10-19-7-5-12(14)6-8-19)18-15-3-2-4-16-13(15)9-17-20-16/h2-4,9,12,14,18H,1,5-8,10H2.
What are the key properties of N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine?
N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine has a molecular weight of 285.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-azabicyclo[2.2.2]octan-3-yl)ethenyl]-1,2-benzothiazol-4-amine is sourced from PubChem (CID 59797448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).