2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide

C22H20N4O3S — CID 121050569

IUPAC2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4sc(C)nc4c3)n2)cc1
InChIInChI=1S/C22H20N4O3S/c1-3-29-17-7-4-15(5-8-17)18-9-11-22(28)26(25-18)13-21(27)24-16-6-10-20-19(12-16)23-14(2)30-20/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyOXHKFZCHXQDUDW-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.87
Rot. Bonds6

About 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide

2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide (PubChem CID 121050569) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
PubChem CID121050569
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4sc(C)nc4c3)n2)cc1
InChIInChI=1S/C22H20N4O3S/c1-3-29-17-7-4-15(5-8-17)18-9-11-22(28)26(25-18)13-21(27)24-16-6-10-20-19(12-16)23-14(2)30-20/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyOXHKFZCHXQDUDW-UHFFFAOYSA-N
XLogP3.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methyl-1,3-benzothiazol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050710
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 7662136
ethyl 4-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7662139
N-(4,6-dimethylpyrimidin-2-yl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050559
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7662101
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050342
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051541
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 121051667
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7662212
ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7660081
ethyl 2-[2-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376383
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121050018

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide (CID 121050569) is 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide is CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4sc(C)nc4c3)n2)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide?
The InChIKey is OXHKFZCHXQDUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-29-17-7-4-15(5-8-17)18-9-11-22(28)26(25-18)13-21(27)24-16-6-10-20-19(12-16)23-14(2)30-20/h4-12H,3,13H2,1-2H3,(H,24,27).
What are the key properties of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide?
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide is sourced from PubChem (CID 121050569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).