3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide

C17H13N7O2S3 — CID 23092539

IUPAC3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c[n+]1[O-]
InChIInChI=1S/C17H13N7O2S3/c1-10-2-3-11(8-24(10)26)28-12-4-5-13(29-17-19-9-20-23-17)21-14(12)15(25)22-16-18-6-7-27-16/h2-9H,1H3,(H,18,22,25)(H,19,20,23)
InChIKeyXGQIHTPMUBPNOC-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.15
Rot. Bonds6

About 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide

3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (PubChem CID 23092539) has the molecular formula C17H13N7O2S3 and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
PubChem CID23092539
Molecular FormulaC17H13N7O2S3
Molecular Weight443.54 g/mol
Exact Mass443.03
IUPAC Name3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c[n+]1[O-]
InChIInChI=1S/C17H13N7O2S3/c1-10-2-3-11(8-24(10)26)28-12-4-5-13(29-17-19-9-20-23-17)21-14(12)15(25)22-16-18-6-7-27-16/h2-9H,1H3,(H,18,22,25)(H,19,20,23)
InChIKeyXGQIHTPMUBPNOC-UHFFFAOYSA-N
XLogP3.15
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3-[4-(dimethylsulfamoyl)phenyl]sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 23092579
3-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 10414095
3-(6-ethyl-4-methylcyclohepta-1,3,6-trien-1-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide;methanol
CID 142939854
3-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 10364352
3-[(6-amino-3-pyridinyl)sulfanyl]-N-pyrazin-2-yl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 142939879
3-(4-methoxyphenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 23092577
3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 11754337
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
2,5-dimethyl-N-(1,3-thiazol-2-yl)-1H-imidazole-4-carboxamide
CID 20683999
2-benzylsulfanyl-5-phenylsulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26820996
[3-(1H-indazol-5-ylsulfanyl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carbonyl]-(3-methyl-1,2,4-thiadiazol-5-yl)azanium
CID 142939847
3-(4-fluorophenyl)sulfanyl-6-(1-methyltetrazol-5-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 11753956

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The IUPAC name of 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (CID 23092539) is 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The canonical SMILES for 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is Cc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c[n+]1[O-].
What is the InChIKey of 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The InChIKey is XGQIHTPMUBPNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O2S3/c1-10-2-3-11(8-24(10)26)28-12-4-5-13(29-17-19-9-20-23-17)21-14(12)15(25)22-16-18-6-7-27-16/h2-9H,1H3,(H,18,22,25)(H,19,20,23).
What are the key properties of 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1-oxidopyridin-1-ium-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is sourced from PubChem (CID 23092539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).