6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid

C15H18N2O4S — CID 120699168

IUPAC6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCSC3(CCOCC3)C2)n1
InChIInChI=1S/C15H18N2O4S/c18-13(11-2-1-3-12(16-11)14(19)20)17-6-9-22-15(10-17)4-7-21-8-5-15/h1-3H,4-10H2,(H,19,20)
InChIKeyHYSKNSXTVFEFKQ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.52
Rot. Bonds2

About 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid

6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid (PubChem CID 120699168) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid
PubChem CID120699168
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCSC3(CCOCC3)C2)n1
InChIInChI=1S/C15H18N2O4S/c18-13(11-2-1-3-12(16-11)14(19)20)17-6-9-22-15(10-17)4-7-21-8-5-15/h1-3H,4-10H2,(H,19,20)
InChIKeyHYSKNSXTVFEFKQ-UHFFFAOYSA-N
XLogP1.52
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid (CID 120699168) is 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)N2CCSC3(CCOCC3)C2)n1.
What is the InChIKey of 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid?
The InChIKey is HYSKNSXTVFEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-13(11-2-1-3-12(16-11)14(19)20)17-6-9-22-15(10-17)4-7-21-8-5-15/h1-3H,4-10H2,(H,19,20).
What are the key properties of 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid?
6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 120699168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).