3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

C25H28N8O3S3 — CID 25066797

About 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (PubChem CID 25066797) has the molecular formula C25H28N8O3S3 and a molecular weight of 584.75 g/mol. Its IUPAC name is 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
• PubChem CID: 25066797
• Molecular Formula: C25H28N8O3S3
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.14
• IUPAC Name: 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(OCCN3CCC[C@@]3(C)O)cc2)n1
• InChI: InChI=1S/C25H28N8O3S3/c1-16-27-23(39-31-16)29-22(34)21-19(9-10-20(28-21)38-24-30-26-15-32(24)3)37-18-7-5-17(6-8-18)36-14-13-33-12-4-11-25(33,2)35/h5-10,15,35H,4,11-14H2,1-3H3,(H,27,29,31,34)/t25-/m1/s1
• InChIKey: HMWQVYICIUFIFU-RUZDIDTESA-N
• XLogP: 4.11
• TPSA: 131.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?

The IUPAC name of 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (CID 25066797) is 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?

The canonical SMILES for 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide is Cc1nsc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(OCCN3CCC[C@@]3(C)O)cc2)n1.

What is the InChIKey of 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?

The InChIKey is HMWQVYICIUFIFU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N8O3S3/c1-16-27-23(39-31-16)29-22(34)21-19(9-10-20(28-21)38-24-30-26-15-32(24)3)37-18-7-5-17(6-8-18)36-14-13-33-12-4-11-25(33,2)35/h5-10,15,35H,4,11-14H2,1-3H3,(H,27,29,31,34)/t25-/m1/s1.

What are the key properties of 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide?

3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide has a molecular weight of 584.75 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2R)-2-hydroxy-2-methylpyrrolidin-1-yl]ethoxy]phenyl]sulfanyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 25066797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).