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51987-99-6 molecular structure
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N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

ChemBase ID: 153283
Molecular Formular: C8H6N4OS
Molecular Mass: 206.22444
Monoisotopic Mass: 206.02623183
SMILES and InChIs

SMILES:
c1cc(cnc1)C(=O)Nc1nncs1
Canonical SMILES:
O=C(c1cccnc1)Nc1nncs1
InChI:
InChI=1S/C8H6N4OS/c13-7(6-2-1-3-9-4-6)11-8-12-10-5-14-8/h1-5H,(H,11,12,13)
InChIKey:
AGEGZHOPKZFKBP-UHFFFAOYSA-N

Cite this record

CBID:153283 http://www.chembase.cn/molecule-153283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
IUPAC Traditional name
N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
Synonyms
2-(Nicotinamide)-1,3,4-thiadiazole
N-(1,3,4-Thiadiazol-2-yl)-3-pyridinecarboxamide
N-(1,3,4-Thiadiazol-2-yl)pyridine-3-carboxamide
N-(1,3,4-Thiadiazolyl)-m-nicotinamide
TGN-020
N-(1,3,4-Thiadiazolyl)nicotinamide
CAS Number
51987-99-6
MDL Number
MFCD00708771
PubChem SID
162247422
PubChem CID
4173511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4173511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1211987  H Acceptors
H Donor LogD (pH = 5.5) 0.29274824 
LogD (pH = 7.4) -0.11689633  Log P 0.3067543 
Molar Refractivity 54.2391 cm3 Polarizability 19.060316 Å3
Polar Surface Area 67.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
DMSO: ≥8 mg/mL expand Show data source
Apperance
Off-White Solid expand Show data source
white to tan powder expand Show data source
Melting Point
291-293°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6N4OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - SML0136 external link
Biochem/physiol Actions
TGN-020 is an inhibitor of Aquaporin 4 (AQP4), the most abundant water channel in brain. Aquaporins (AQPs) are water channels required for maintaining fluid homeostasis and enabling water movement across barrier membranes, but can enhance pathological cellular volume changes and cause edema in injury states. Pretreatment with the AQP4 inhibitor TGN-020 significantly reduced the volume of brain edema associated with ischemic injury in a mouse model of focal cerebral ischemia.
Toronto Research Chemicals - T344000 external link
A thiadiazole derivative as antitumor agent.

REFERENCES

REFERENCES

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  • • Papadopoulos, M., et al.: J. Biol. Chem., 280, 13906 (2005)
  • • Gao, J., et al.: Anal. Biochem., 350, 165 (2005)
  • • Huber, V., et al.: Bioorg. Med. Chem., 17, 418 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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