N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

C21H23N3O4S — CID 121076846

IUPACN-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCOc1ccc(OCCNC(=O)C(C)(C)n2nc(-c3cccs3)ccc2=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-21(2,24-19(25)11-10-17(23-24)18-5-4-14-29-18)20(26)22-12-13-28-16-8-6-15(27-3)7-9-16/h4-11,14H,12-13H2,1-3H3,(H,22,26)
InChIKeyZATLLYQCTMYSFO-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.91
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (PubChem CID 121076846) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
PubChem CID121076846
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCOc1ccc(OCCNC(=O)C(C)(C)n2nc(-c3cccs3)ccc2=O)cc1
InChIInChI=1S/C21H23N3O4S/c1-21(2,24-19(25)11-10-17(23-24)18-5-4-14-29-18)20(26)22-12-13-28-16-8-6-15(27-3)7-9-16/h4-11,14H,12-13H2,1-3H3,(H,22,26)
InChIKeyZATLLYQCTMYSFO-UHFFFAOYSA-N
XLogP2.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076845
N-[(3-methoxyphenyl)methyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076808
2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(2-phenoxyethyl)acetamide
CID 121049977
N-(2-ethoxyphenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076772
N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076950
2-(4-methoxyphenoxy)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]ethanesulfonamide
CID 90518508
2-methyl-N-(3-methyl-2-pyridinyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076759
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide
CID 121050363
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 121049951
N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]-2-methylpropanamide
CID 121076428
N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 94421928
2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 121076871

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (CID 121076846) is N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is COc1ccc(OCCNC(=O)C(C)(C)n2nc(-c3cccs3)ccc2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The InChIKey is ZATLLYQCTMYSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-21(2,24-19(25)11-10-17(23-24)18-5-4-14-29-18)20(26)22-12-13-28-16-8-6-15(27-3)7-9-16/h4-11,14H,12-13H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is sourced from PubChem (CID 121076846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).