5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide

C21H26N2O2S — CID 123658492

About 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide

5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide (PubChem CID 123658492) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
• PubChem CID: 123658492
• Molecular Formula: C21H26N2O2S
• Molecular Weight: 370.52 g/mol
• Exact Mass: 370.17
• IUPAC Name: 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
• SMILES: CCC1C=C(C)SC=C1C#Cc1ccc(C(=O)NC(C)C(C)(C)O)nc1
• InChI: InChI=1S/C21H26N2O2S/c1-6-17-11-14(2)26-13-18(17)9-7-16-8-10-19(22-12-16)20(24)23-15(3)21(4,5)25/h8,10-13,15,17,25H,6H2,1-5H3,(H,23,24)
• InChIKey: GPFZMJZNYQIULW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.52
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide (CID 123658492) is 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide is CCC1C=C(C)SC=C1C#Cc1ccc(C(=O)NC(C)C(C)(C)O)nc1.

What is the InChIKey of 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide?

The InChIKey is GPFZMJZNYQIULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-6-17-11-14(2)26-13-18(17)9-7-16-8-10-19(22-12-16)20(24)23-15(3)21(4,5)25/h8,10-13,15,17,25H,6H2,1-5H3,(H,23,24).

What are the key properties of 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide?

5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 123658492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).