2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid

C13H18N2O4S — CID 19908363

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1csc(CC2CN3CCC2CC3)n1
InChIInChI=1S/C11H16N2S.C2H2O4/c1-4-13-5-2-9(1)10(8-13)7-11-12-3-6-14-11;3-1(4)2(5)6/h3,6,9-10H,1-2,4-5,7-8H2;(H,3,4)(H,5,6)
InChIKeyMZUBQAQZMWUMNM-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.18
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid

2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid (PubChem CID 19908363) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid
PubChem CID19908363
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid
SMILESO=C(O)C(=O)O.c1csc(CC2CN3CCC2CC3)n1
InChIInChI=1S/C11H16N2S.C2H2O4/c1-4-13-5-2-9(1)10(8-13)7-11-12-3-6-14-11;3-1(4)2(5)6/h3,6,9-10H,1-2,4-5,7-8H2;(H,3,4)(H,5,6)
InChIKeyMZUBQAQZMWUMNM-UHFFFAOYSA-N
XLogP1.18
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid (CID 19908363) is 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid is O=C(O)C(=O)O.c1csc(CC2CN3CCC2CC3)n1.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid?
The InChIKey is MZUBQAQZMWUMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S.C2H2O4/c1-4-13-5-2-9(1)10(8-13)7-11-12-3-6-14-11;3-1(4)2(5)6/h3,6,9-10H,1-2,4-5,7-8H2;(H,3,4)(H,5,6).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid?
2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid has a molecular weight of 298.36 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-1,3-thiazole;oxalic acid is sourced from PubChem (CID 19908363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).