N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid

C18H23N3O5S — CID 161335303

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
SMILESCOc1cc2snc(C(=O)N[C@@H]3CN4CCC3CC4)c2cc1OC.O=CO
InChIInChI=1S/C17H21N3O3S.CH2O2/c1-22-13-7-11-15(8-14(13)23-2)24-19-16(11)17(21)18-12-9-20-5-3-10(12)4-6-20;2-1-3/h7-8,10,12H,3-6,9H2,1-2H3,(H,18,21);1H,(H,2,3)/t12-;/m1./s1
InChIKeyVLYMGFKUBZXLPX-UTONKHPSSA-N
MW393.47 g/mol
LogP1.84
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid (PubChem CID 161335303) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
PubChem CID161335303
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
SMILESCOc1cc2snc(C(=O)N[C@@H]3CN4CCC3CC4)c2cc1OC.O=CO
InChIInChI=1S/C17H21N3O3S.CH2O2/c1-22-13-7-11-15(8-14(13)23-2)24-19-16(11)17(21)18-12-9-20-5-3-10(12)4-6-20;2-1-3/h7-8,10,12H,3-6,9H2,1-2H3,(H,18,21);1H,(H,2,3)/t12-;/m1./s1
InChIKeyVLYMGFKUBZXLPX-UTONKHPSSA-N
XLogP1.84
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid (CID 161335303) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid is COc1cc2snc(C(=O)N[C@@H]3CN4CCC3CC4)c2cc1OC.O=CO.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid?
The InChIKey is VLYMGFKUBZXLPX-UTONKHPSSA-N. The full InChI is InChI=1S/C17H21N3O3S.CH2O2/c1-22-13-7-11-15(8-14(13)23-2)24-19-16(11)17(21)18-12-9-20-5-3-10(12)4-6-20;2-1-3/h7-8,10,12H,3-6,9H2,1-2H3,(H,18,21);1H,(H,2,3)/t12-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid has a molecular weight of 393.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid is sourced from PubChem (CID 161335303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).