5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane

C21H22N2S — CID 67493847

IUPAC5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane
SMILESc1ccc2sc(-c3ccc(C45CCCN(CCC4)C5)cn3)cc2c1
InChIInChI=1S/C21H22N2S/c1-2-6-19-16(5-1)13-20(24-19)18-8-7-17(14-22-18)21-9-3-11-23(15-21)12-4-10-21/h1-2,5-8,13-14H,3-4,9-12,15H2
InChIKeyHZSIQFAYFKTQPB-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.09
Rot. Bonds2

About 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane

5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane (PubChem CID 67493847) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane
PubChem CID67493847
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane
SMILESc1ccc2sc(-c3ccc(C45CCCN(CCC4)C5)cn3)cc2c1
InChIInChI=1S/C21H22N2S/c1-2-6-19-16(5-1)13-20(24-19)18-8-7-17(14-22-18)21-9-3-11-23(15-21)12-4-10-21/h1-2,5-8,13-14H,3-4,9-12,15H2
InChIKeyHZSIQFAYFKTQPB-UHFFFAOYSA-N
XLogP5.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane?
The IUPAC name of 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane (CID 67493847) is 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane?
The canonical SMILES for 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane is c1ccc2sc(-c3ccc(C45CCCN(CCC4)C5)cn3)cc2c1.
What is the InChIKey of 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane?
The InChIKey is HZSIQFAYFKTQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-2-6-19-16(5-1)13-20(24-19)18-8-7-17(14-22-18)21-9-3-11-23(15-21)12-4-10-21/h1-2,5-8,13-14H,3-4,9-12,15H2.
What are the key properties of 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane?
5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane has a molecular weight of 334.49 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1-benzothiophen-2-yl)-3-pyridinyl]-1-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 67493847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).