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

C21H22N2OS — CID 66787488

IUPAC(1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(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/t17-,18+,19?
InChIKeyIEHJLRMKAWHJOP-DFNIBXOVSA-N
MW350.49 g/mol
LogP4.97
Rot. Bonds3

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

(1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 66787488) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID66787488
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(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/t17-,18+,19?
InChIKeyIEHJLRMKAWHJOP-DFNIBXOVSA-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

Analyze (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 25069153
2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
CID 66908971
(1R,5S)-3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66788146
3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66788147
6-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyrazin-2-yl]-1H-indole
CID 25068504
(2S,3R)-3-[[5-(1-benzothiophen-6-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
CID 68716785
5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]pyridazin-3-yl]-1H-indazole
CID 25069156
3-[[6-(1-benzothiophen-5-yl)-3-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
CID 67425707
[3-[6-(1-benzothiophen-5-yl)pyridazin-3-yl]oxy-9-methyl-9-azabicyclo[3.3.1]nonan-1-yl] 2,2,2-trifluoroacetate
CID 66788148
tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67424518
4-(1-benzothiophen-5-yl)-1H-pyrazole
CID 67417702
6-(6-cyclopropyloxy-3-pyridinyl)-1-methylpyrazolo[4,5-b]pyridine
CID 166288110

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 66787488) is (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(Oc1ccc(-c3ccc4sccc4c3)cn1)C2.
What is the InChIKey of (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is IEHJLRMKAWHJOP-DFNIBXOVSA-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/t17-,18+,19?.
What are the key properties of (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,5S)-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 (1R,5S)-3-[[5-(1-benzothiophen-5-yl)-2-pyridinyl]oxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66787488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).