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

C18H19N5O2S2 — CID 121050956

IUPAC2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cn2nc(-c3ccc(CC)cc3)ccc2=O)s1
InChIInChI=1S/C18H19N5O2S2/c1-3-12-5-7-13(8-6-12)14-9-10-16(25)23(22-14)11-15(24)19-17-20-21-18(27-17)26-4-2/h5-10H,3-4,11H2,1-2H3,(H,19,20,24)
InChIKeyPONFXVLDJJADLA-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.07
Rot. Bonds7

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

2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 121050956) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID121050956
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)Cn2nc(-c3ccc(CC)cc3)ccc2=O)s1
InChIInChI=1S/C18H19N5O2S2/c1-3-12-5-7-13(8-6-12)14-9-10-16(25)23(22-14)11-15(24)19-17-20-21-18(27-17)26-4-2/h5-10H,3-4,11H2,1-2H3,(H,19,20,24)
InChIKeyPONFXVLDJJADLA-UHFFFAOYSA-N
XLogP3.07
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121050018
2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56723836
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7662212
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 7663227
N-(4-chlorophenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663387
2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]acetamide
CID 121051022
N-(4-ethylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6460502
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 121075974
N-(4-acetylphenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663125
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8698992
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 121050956) is 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)Cn2nc(-c3ccc(CC)cc3)ccc2=O)s1.
What is the InChIKey of 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PONFXVLDJJADLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-3-12-5-7-13(8-6-12)14-9-10-16(25)23(22-14)11-15(24)19-17-20-21-18(27-17)26-4-2/h5-10H,3-4,11H2,1-2H3,(H,19,20,24).
What are the key properties of 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 401.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 121050956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).