2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one

C23H22N4O2S — CID 53077354

IUPAC2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc(-c4ccc(C(C)C)cc4)ccc3=O)n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-15(2)16-4-6-17(7-5-16)20-12-13-22(28)27(25-20)14-21-24-23(26-29-21)18-8-10-19(30-3)11-9-18/h4-13,15H,14H2,1-3H3
InChIKeyWVMRWMAQAJZRMQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.85
Rot. Bonds6

About 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one (PubChem CID 53077354) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
PubChem CID53077354
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc(-c4ccc(C(C)C)cc4)ccc3=O)n2)cc1
InChIInChI=1S/C23H22N4O2S/c1-15(2)16-4-6-17(7-5-16)20-12-13-22(28)27(25-20)14-21-24-23(26-29-21)18-8-10-19(30-3)11-9-18/h4-13,15H,14H2,1-3H3
InChIKeyWVMRWMAQAJZRMQ-UHFFFAOYSA-N
XLogP4.85
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one with MolForge

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Related Compounds

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077346
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
6-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077269
6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077309
6-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 30850166
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077337
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27375113
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 27375067
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
The IUPAC name of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one (CID 53077354) is 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one is CSc1ccc(-c2noc(Cn3nc(-c4ccc(C(C)C)cc4)ccc3=O)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
The InChIKey is WVMRWMAQAJZRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15(2)16-4-6-17(7-5-16)20-12-13-22(28)27(25-20)14-21-24-23(26-29-21)18-8-10-19(30-3)11-9-18/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one?
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one has a molecular weight of 418.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one is sourced from PubChem (CID 53077354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).