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

C19H24N2O4S — CID 161291162

IUPACformic acid;1-(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.O=CO
InChIInChI=1S/C18H22N2O2S.CH2O2/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;2-1-3/h5-6,10-13H,3-4,7-9H2,1-2H3;1H,(H,2,3)
InChIKeyVGJAIUABZMATKX-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.45
Rot. Bonds4

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

formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 161291162) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Nameformic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID161291162
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Nameformic acid;1-(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.O=CO
InChIInChI=1S/C18H22N2O2S.CH2O2/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;2-1-3/h5-6,10-13H,3-4,7-9H2,1-2H3;1H,(H,2,3)
InChIKeyVGJAIUABZMATKX-UHFFFAOYSA-N
XLogP3.45
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,4-Diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone;formic acid
CID 11625863
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone
CID 58578023
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone
CID 58578070
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone;formic acid
CID 160045420
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]ethanone;formic acid
CID 160045421
6-methoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide
CID 11493666
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-ethoxy-1,2-benzothiazole-3-carboxylate;formic acid
CID 11559901
1,4-Diazabicyclo[3.2.2]nonan-4-yl-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
CID 11567020
6-methoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide;hydrochloride
CID 11660659
1,4-Diazabicyclo[3.2.2]nonan-4-yl-(6-methoxy-1,2-benzothiazol-3-yl)methanone;formic acid
CID 11667692
6-ethoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 44183541
Formic acid;(6-methoxy-1,2-benzothiazol-3-yl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone
CID 44183542

Frequently Asked Questions

What is the IUPAC name of formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 161291162) is formic acid;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 formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for formic acid;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.O=CO.
What is the InChIKey of formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is VGJAIUABZMATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S.CH2O2/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;2-1-3/h5-6,10-13H,3-4,7-9H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
formic acid;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 376.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 161291162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).