3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide

C20H17N7O3S2 — CID 11754337

IUPAC3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2ccon2)cc1
InChIInChI=1S/C20H17N7O3S2/c1-27(2)19(29)12-3-5-13(6-4-12)31-14-7-8-16(32-20-21-11-22-25-20)24-17(14)18(28)23-15-9-10-30-26-15/h3-11H,1-2H3,(H,21,22,25)(H,23,26,28)
InChIKeyLIEVWHSVQUXFRT-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.44
Rot. Bonds7

About 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide

3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (PubChem CID 11754337) has the molecular formula C20H17N7O3S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
PubChem CID11754337
Molecular FormulaC20H17N7O3S2
Molecular Weight467.54 g/mol
Exact Mass467.08
IUPAC Name3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2ccon2)cc1
InChIInChI=1S/C20H17N7O3S2/c1-27(2)19(29)12-3-5-13(6-4-12)31-14-7-8-16(32-20-21-11-22-25-20)24-17(14)18(28)23-15-9-10-30-26-15/h3-11H,1-2H3,(H,21,22,25)(H,23,26,28)
InChIKeyLIEVWHSVQUXFRT-UHFFFAOYSA-N
XLogP3.44
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The IUPAC name of 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide (CID 11754337) is 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is CN(C)C(=O)c1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2ccon2)cc1.
What is the InChIKey of 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
The InChIKey is LIEVWHSVQUXFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S2/c1-27(2)19(29)12-3-5-13(6-4-12)31-14-7-8-16(32-20-21-11-22-25-20)24-17(14)18(28)23-15-9-10-30-26-15/h3-11H,1-2H3,(H,21,22,25)(H,23,26,28).
What are the key properties of 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide?
3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyl)phenyl]sulfanyl-N-(1,2-oxazol-3-yl)-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide is sourced from PubChem (CID 11754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).