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

C21H19N7O3S3 — CID 10414095

About 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

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 (PubChem CID 10414095) has the molecular formula C21H19N7O3S3 and a molecular weight of 513.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10414095
• Molecular Formula: C21H19N7O3S3
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.07
• IUPAC Name: 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
• SMILES: CN(C)C(=O)COc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C21H19N7O3S3/c1-28(2)17(29)11-31-13-3-5-14(6-4-13)33-15-7-8-16(34-21-23-12-24-27-21)25-18(15)19(30)26-20-22-9-10-32-20/h3-10,12H,11H2,1-2H3,(H,22,26,30)(H,23,24,27)
• InChIKey: BDVGTOFNMZQWDF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C(=O)COc1ccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)cc1.

What is the InChIKey of 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?

The InChIKey is BDVGTOFNMZQWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S3/c1-28(2)17(29)11-31-13-3-5-14(6-4-13)33-15-7-8-16(34-21-23-12-24-27-21)25-18(15)19(30)26-20-22-9-10-32-20/h3-10,12H,11H2,1-2H3,(H,22,26,30)(H,23,24,27).

What are the key properties of 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?

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 has a molecular weight of 513.63 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10414095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).