3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane

C21H22N2OS — CID 25069266

IUPAC3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4sccc4c3)cn1)C2
InChIInChI=1S/C21H22N2OS/c1-23-17-4-5-18(23)12-19(11-17)24-21-7-3-16(13-22-21)14-2-6-20-15(10-14)8-9-25-20/h2-3,6-10,13,17-19H,4-5,11-12H2,1H3
InChIKeyIEHJLRMKAWHJOP-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.97
Rot. Bonds3

About 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane

3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 25069266) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID25069266
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4sccc4c3)cn1)C2
InChIInChI=1S/C21H22N2OS/c1-23-17-4-5-18(23)12-19(11-17)24-21-7-3-16(13-22-21)14-2-6-20-15(10-14)8-9-25-20/h2-3,6-10,13,17-19H,4-5,11-12H2,1H3
InChIKeyIEHJLRMKAWHJOP-UHFFFAOYSA-N
XLogP4.97
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 25069266) is 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane is CN1C2CCC1CC(Oc1ccc(-c3ccc4sccc4c3)cn1)C2.
What is the InChIKey of 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is IEHJLRMKAWHJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-23-17-4-5-18(23)12-19(11-17)24-21-7-3-16(13-22-21)14-2-6-20-15(10-14)8-9-25-20/h2-3,6-10,13,17-19H,4-5,11-12H2,1H3.
What are the key properties of 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 350.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25069266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).