1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide

C8H6N4O2S — CID 29369768

IUPAC1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide
SMILESO=C(Nc1nncs1)c1cc[n+]([O-])cc1
InChIInChI=1S/C8H6N4O2S/c13-7(10-8-11-9-5-15-8)6-1-3-12(14)4-2-6/h1-5H,(H,10,11,13)
InChIKeyXQWWGNYKJRFJOX-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.42
Rot. Bonds2

About 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide

1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide (PubChem CID 29369768) has the molecular formula C8H6N4O2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide
PubChem CID29369768
Molecular FormulaC8H6N4O2S
Molecular Weight222.23 g/mol
Exact Mass222.02
IUPAC Name1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide
SMILESO=C(Nc1nncs1)c1cc[n+]([O-])cc1
InChIInChI=1S/C8H6N4O2S/c13-7(10-8-11-9-5-15-8)6-1-3-12(14)4-2-6/h1-5H,(H,10,11,13)
InChIKeyXQWWGNYKJRFJOX-UHFFFAOYSA-N
XLogP0.42
TPSA81.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-benzamido-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 17018933
N-(1,3,4-thiadiazol-2-yl)-1H-pyrrole-3-carboxamide
CID 130649691
4-[methoxy(methyl)sulfamoyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370312
3,4-dimethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 739253
2-benzamido-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2806491
4-pyrrolidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 9179278
1-oxido-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium-4-carboxamide
CID 75363244
4-[(2-phenylacetyl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 17119526
3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370606
6-(methylamino)-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 62185563
4-bromo-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 80973968
3-fluoro-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55103700

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide (CID 29369768) is 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide is O=C(Nc1nncs1)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide?
The InChIKey is XQWWGNYKJRFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2S/c13-7(10-8-11-9-5-15-8)6-1-3-12(14)4-2-6/h1-5H,(H,10,11,13).
What are the key properties of 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide?
1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide has a molecular weight of 222.23 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-(1,3,4-thiadiazol-2-yl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 29369768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).