2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C21H21N3O2S2 — CID 121186528

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C21H21N3O2S2/c25-20(13-27-21-23-18-3-1-2-4-19(18)28-21)24-14-5-6-15(24)12-17(11-14)26-16-7-9-22-10-8-16/h1-4,7-10,14-15,17H,5-6,11-13H2
InChIKeyDCFMWBGSLOJMEW-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.38
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 121186528) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID121186528
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C21H21N3O2S2/c25-20(13-27-21-23-18-3-1-2-4-19(18)28-21)24-14-5-6-15(24)12-17(11-14)26-16-7-9-22-10-8-16/h1-4,7-10,14-15,17H,5-6,11-13H2
InChIKeyDCFMWBGSLOJMEW-UHFFFAOYSA-N
XLogP4.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 121186528) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is O=C(CSc1nc2ccccc2s1)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is DCFMWBGSLOJMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c25-20(13-27-21-23-18-3-1-2-4-19(18)28-21)24-14-5-6-15(24)12-17(11-14)26-16-7-9-22-10-8-16/h1-4,7-10,14-15,17H,5-6,11-13H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 411.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 121186528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).