ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C21H21N5O5S — CID 41247808

IUPACethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C21H21N5O5S/c1-3-31-19(29)10-15-12-32-21(23-15)24-17(27)11-26-18(28)9-8-16(25-26)20(30)22-14-6-4-13(2)5-7-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,30)(H,23,24,27)
InChIKeyCMEMSEFJPXSOPX-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.00
Rot. Bonds8

About ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 41247808) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID41247808
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Nameethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C21H21N5O5S/c1-3-31-19(29)10-15-12-32-21(23-15)24-17(27)11-26-18(28)9-8-16(25-26)20(30)22-14-6-4-13(2)5-7-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,30)(H,23,24,27)
InChIKeyCMEMSEFJPXSOPX-UHFFFAOYSA-N
XLogP2.00
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376383
ethyl 2-[2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376514
ethyl 2-[2-[[2-[6-oxo-3-(4-piperidin-1-ylphenyl)pyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376655
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247819
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26845085
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26845076
N-(3,4-dimethylphenyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248087
ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19521289
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[4-(2-ethylbutanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 17309220
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 41247808) is ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)n1.
What is the InChIKey of ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CMEMSEFJPXSOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-3-31-19(29)10-15-12-32-21(23-15)24-17(27)11-26-18(28)9-8-16(25-26)20(30)22-14-6-4-13(2)5-7-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,30)(H,23,24,27).
What are the key properties of ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 455.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 41247808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).