2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid

C10H13N3O2S — CID 79969709

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CN3CCN2CC3)s1
InChIInChI=1S/C10H13N3O2S/c14-10(15)8-5-11-9(16-8)7-6-12-1-3-13(7)4-2-12/h5,7H,1-4,6H2,(H,14,15)
InChIKeyLDOACPDDRFLDCF-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.51
Rot. Bonds2

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 79969709) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID79969709
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CN3CCN2CC3)s1
InChIInChI=1S/C10H13N3O2S/c14-10(15)8-5-11-9(16-8)7-6-12-1-3-13(7)4-2-12/h5,7H,1-4,6H2,(H,14,15)
InChIKeyLDOACPDDRFLDCF-UHFFFAOYSA-N
XLogP0.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid (CID 79969709) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CN3CCN2CC3)s1.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LDOACPDDRFLDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-10(15)8-5-11-9(16-8)7-6-12-1-3-13(7)4-2-12/h5,7H,1-4,6H2,(H,14,15).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79969709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).