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

C16H21N3S — CID 58578021

IUPACN-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(Cc1cccc2sncc12)C1CN2CCC1CC2
InChIInChI=1S/C16H21N3S/c1-18(15-11-19-7-5-12(15)6-8-19)10-13-3-2-4-16-14(13)9-17-20-16/h2-4,9,12,15H,5-8,10-11H2,1H3
InChIKeyNYADLHZPOXGBRX-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.82
Rot. Bonds3

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

N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 58578021) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID58578021
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(Cc1cccc2sncc12)C1CN2CCC1CC2
InChIInChI=1S/C16H21N3S/c1-18(15-11-19-7-5-12(15)6-8-19)10-13-3-2-4-16-14(13)9-17-20-16/h2-4,9,12,15H,5-8,10-11H2,1H3
InChIKeyNYADLHZPOXGBRX-UHFFFAOYSA-N
XLogP2.82
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 58578021) is N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is CN(Cc1cccc2sncc12)C1CN2CCC1CC2.
What is the InChIKey of N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is NYADLHZPOXGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-18(15-11-19-7-5-12(15)6-8-19)10-13-3-2-4-16-14(13)9-17-20-16/h2-4,9,12,15H,5-8,10-11H2,1H3.
What are the key properties of N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 287.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-4-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 58578021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).