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

C21H26N2O2S — CID 123658492

IUPAC5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
SMILESCCC1C=C(C)SC=C1C#Cc1ccc(C(=O)NC(C)C(C)(C)O)nc1
InChIInChI=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)
InChIKeyGPFZMJZNYQIULW-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.88
Rot. Bonds4

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 Name5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
PubChem CID123658492
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
SMILESCCC1C=C(C)SC=C1C#Cc1ccc(C(=O)NC(C)C(C)(C)O)nc1
InChIInChI=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)
InChIKeyGPFZMJZNYQIULW-UHFFFAOYSA-N
XLogP3.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).