1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone

C18H22N2O2S — CID 58357381

IUPAC1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCOc1ccc2c(C(=O)CC3CC4CCC(C3)N4C)nsc2c1
InChIInChI=1S/C18H22N2O2S/c1-20-12-3-4-13(20)8-11(7-12)9-16(21)18-15-6-5-14(22-2)10-17(15)23-19-18/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyBHGRZPCVRGIQQI-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.75
Rot. Bonds4

About 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone

1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 58357381) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID58357381
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCOc1ccc2c(C(=O)CC3CC4CCC(C3)N4C)nsc2c1
InChIInChI=1S/C18H22N2O2S/c1-20-12-3-4-13(20)8-11(7-12)9-16(21)18-15-6-5-14(22-2)10-17(15)23-19-18/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyBHGRZPCVRGIQQI-UHFFFAOYSA-N
XLogP3.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-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 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 58357381) is 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone is COc1ccc2c(C(=O)CC3CC4CCC(C3)N4C)nsc2c1.
What is the InChIKey of 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is BHGRZPCVRGIQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-20-12-3-4-13(20)8-11(7-12)9-16(21)18-15-6-5-14(22-2)10-17(15)23-19-18/h5-6,10-13H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 330.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 58357381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).