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

C15H19N3S — CID 59797486

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine
SMILESc1cc(NCC2CN3CCC2CC3)c2cnsc2c1
InChIInChI=1S/C15H19N3S/c1-2-14(13-9-17-19-15(13)3-1)16-8-12-10-18-6-4-11(12)5-7-18/h1-3,9,11-12,16H,4-8,10H2
InChIKeyDWBUSNFRWXLPKQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.05
Rot. Bonds3

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

N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine (PubChem CID 59797486) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine
PubChem CID59797486
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine
SMILESc1cc(NCC2CN3CCC2CC3)c2cnsc2c1
InChIInChI=1S/C15H19N3S/c1-2-14(13-9-17-19-15(13)3-1)16-8-12-10-18-6-4-11(12)5-7-18/h1-3,9,11-12,16H,4-8,10H2
InChIKeyDWBUSNFRWXLPKQ-UHFFFAOYSA-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-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine (CID 59797486) is N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine is c1cc(NCC2CN3CCC2CC3)c2cnsc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine?
The InChIKey is DWBUSNFRWXLPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-14(13-9-17-19-15(13)3-1)16-8-12-10-18-6-4-11(12)5-7-18/h1-3,9,11-12,16H,4-8,10H2.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine?
N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-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-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,2-benzothiazol-4-amine is sourced from PubChem (CID 59797486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).