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

C21H20N4O2S — CID 53142099

IUPAC6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one
SMILESCC(C)c1ccc(-c2ccc(=O)n(CCc3nc(-c4cccs4)no3)n2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14(2)15-5-7-16(8-6-15)17-9-10-20(26)25(23-17)12-11-19-22-21(24-27-19)18-4-3-13-28-18/h3-10,13-14H,11-12H2,1-2H3
InChIKeyLFCYJHHADRVXMF-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.39
Rot. Bonds6

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

6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one (PubChem CID 53142099) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one
PubChem CID53142099
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one
SMILESCC(C)c1ccc(-c2ccc(=O)n(CCc3nc(-c4cccs4)no3)n2)cc1
InChIInChI=1S/C21H20N4O2S/c1-14(2)15-5-7-16(8-6-15)17-9-10-20(26)25(23-17)12-11-19-22-21(24-27-19)18-4-3-13-28-18/h3-10,13-14H,11-12H2,1-2H3
InChIKeyLFCYJHHADRVXMF-UHFFFAOYSA-N
XLogP4.39
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077354
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 24522597
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one
CID 50843751
6-(3-chlorophenyl)-2-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridazin-3-one
CID 50843609
2-(4-propan-2-ylphenyl)-4,6-dithiophen-2-yl-1,3,5-triazine
CID 126550812
N-(1-naphthalen-2-ylethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51231484
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55415410
5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 46329488
1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 43358218

Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one?
The IUPAC name of 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one (CID 53142099) is 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one is CC(C)c1ccc(-c2ccc(=O)n(CCc3nc(-c4cccs4)no3)n2)cc1.
What is the InChIKey of 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one?
The InChIKey is LFCYJHHADRVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14(2)15-5-7-16(8-6-15)17-9-10-20(26)25(23-17)12-11-19-22-21(24-27-19)18-4-3-13-28-18/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one?
6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one has a molecular weight of 392.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 53142099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).