3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide

C21H19N5O3S — CID 46393492

IUPAC3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCc4cccs4)n3)n2)cc1
InChIInChI=1S/C21H19N5O3S/c1-14-4-6-15(7-5-14)17-8-9-19(27)26(24-17)13-18-23-21(29-25-18)20(28)22-11-10-16-3-2-12-30-16/h2-9,12H,10-11,13H2,1H3,(H,22,28)
InChIKeyVLJFHVIGGMWDGJ-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.68
Rot. Bonds7

About 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide

3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 46393492) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID46393492
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCc4cccs4)n3)n2)cc1
InChIInChI=1S/C21H19N5O3S/c1-14-4-6-15(7-5-14)17-8-9-19(27)26(24-17)13-18-23-21(29-25-18)20(28)22-11-10-16-3-2-12-30-16/h2-9,12H,10-11,13H2,1H3,(H,22,28)
InChIKeyVLJFHVIGGMWDGJ-UHFFFAOYSA-N
XLogP2.68
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50836657
N-[3-(azepan-1-yl)propyl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 46393489
N-[2-(diethylamino)ethyl]-3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 46393453
N-[(2R)-1-(furan-2-yl)propan-2-yl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 92884725
2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one
CID 50836492
N-cyclohexyl-3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50836384
3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 50836496
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082817
2-methyl-6-phenyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 24532142
3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53138975
2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 121050686
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084869

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide (CID 46393492) is 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCc4cccs4)n3)n2)cc1.
What is the InChIKey of 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VLJFHVIGGMWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-14-4-6-15(7-5-14)17-8-9-19(27)26(24-17)13-18-23-21(29-25-18)20(28)22-11-10-16-3-2-12-30-16/h2-9,12H,10-11,13H2,1H3,(H,22,28).
What are the key properties of 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 46393492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).