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

C18H19N5O3S2 — CID 121050018

IUPAC2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(SCC)s3)n2)cc1
InChIInChI=1S/C18H19N5O3S2/c1-3-26-13-7-5-12(6-8-13)14-9-10-16(25)23(22-14)11-15(24)19-17-20-21-18(28-17)27-4-2/h5-10H,3-4,11H2,1-2H3,(H,19,20,24)
InChIKeyBYZNNUCSXHZLCN-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.91
Rot. Bonds8

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

2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 121050018) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID121050018
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(SCC)s3)n2)cc1
InChIInChI=1S/C18H19N5O3S2/c1-3-26-13-7-5-12(6-8-13)14-9-10-16(25)23(22-14)11-15(24)19-17-20-21-18(28-17)27-4-2/h5-10H,3-4,11H2,1-2H3,(H,19,20,24)
InChIKeyBYZNNUCSXHZLCN-UHFFFAOYSA-N
XLogP2.91
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121050007
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121050956
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7662212
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-fluorophenyl)acetamide
CID 7662136
2-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]acetamide
CID 121050563
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050342
ethyl 2-[2-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376383
N-benzhydryl-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050431
3-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19229524
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 121050018) is 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(SCC)s3)n2)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BYZNNUCSXHZLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-3-26-13-7-5-12(6-8-13)14-9-10-16(25)23(22-14)11-15(24)19-17-20-21-18(28-17)27-4-2/h5-10H,3-4,11H2,1-2H3,(H,19,20,24).
What are the key properties of 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 417.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 121050018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).