[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C20H22N4O4S — CID 55449621

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)C3=NN(C)C(=O)CC3)cs2)cc1
InChIInChI=1S/C20H22N4O4S/c1-4-14-5-7-16(8-6-14)24(13(2)25)20-21-15(12-29-20)11-28-19(27)17-9-10-18(26)23(3)22-17/h5-8,12H,4,9-11H2,1-3H3
InChIKeyVEDPULVWJPMKDE-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.04
Rot. Bonds6

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 55449621) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID55449621
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)C3=NN(C)C(=O)CC3)cs2)cc1
InChIInChI=1S/C20H22N4O4S/c1-4-14-5-7-16(8-6-14)24(13(2)25)20-21-15(12-29-20)11-28-19(27)17-9-10-18(26)23(3)22-17/h5-8,12H,4,9-11H2,1-3H3
InChIKeyVEDPULVWJPMKDE-UHFFFAOYSA-N
XLogP3.04
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(N-acetyl-4-methylanilino)-1,3-thiazol-4-yl]methyl 1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 138996715
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 35840320
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010178
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540691
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 46789919
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374885
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-ethoxyphenoxy)acetate
CID 46538368
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46538309
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55497354

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 55449621) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)C3=NN(C)C(=O)CC3)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is VEDPULVWJPMKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-14-5-7-16(8-6-14)24(13(2)25)20-21-15(12-29-20)11-28-19(27)17-9-10-18(26)23(3)22-17/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 55449621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).