N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

C22H25N3O3S — CID 121076845

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCc1cc(C)cc(OCCNC(=O)C(C)(C)n2nc(-c3cccs3)ccc2=O)c1
InChIInChI=1S/C22H25N3O3S/c1-15-12-16(2)14-17(13-15)28-10-9-23-21(27)22(3,4)25-20(26)8-7-18(24-25)19-6-5-11-29-19/h5-8,11-14H,9-10H2,1-4H3,(H,23,27)
InChIKeyJEIVKFHSCVIVFR-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.52
Rot. Bonds7

About N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide

N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (PubChem CID 121076845) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
PubChem CID121076845
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
SMILESCc1cc(C)cc(OCCNC(=O)C(C)(C)n2nc(-c3cccs3)ccc2=O)c1
InChIInChI=1S/C22H25N3O3S/c1-15-12-16(2)14-17(13-15)28-10-9-23-21(27)22(3,4)25-20(26)8-7-18(24-25)19-6-5-11-29-19/h5-8,11-14H,9-10H2,1-4H3,(H,23,27)
InChIKeyJEIVKFHSCVIVFR-UHFFFAOYSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076846
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090879
N-[(3-methoxyphenyl)methyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076808
N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076950
2-methyl-N-(3-methyl-2-pyridinyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076759
N-(2-ethoxyphenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076772
2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(2-phenoxyethyl)acetamide
CID 121049977
2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076958
N-[2-(3,5-dimethylphenoxy)ethyl]thiophene-2-carboxamide
CID 30865920
2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 121076871
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylpentanamide
CID 119746790
N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide
CID 121034554

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide (CID 121076845) is N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is Cc1cc(C)cc(OCCNC(=O)C(C)(C)n2nc(-c3cccs3)ccc2=O)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
The InChIKey is JEIVKFHSCVIVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-12-16(2)14-17(13-15)28-10-9-23-21(27)22(3,4)25-20(26)8-7-18(24-25)19-6-5-11-29-19/h5-8,11-14H,9-10H2,1-4H3,(H,23,27).
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide is sourced from PubChem (CID 121076845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).