2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one

C21H18N4O3S — CID 4858776

IUPAC2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(=O)CCSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C21H18N4O3S/c1-14(26)11-12-29-21-23-22-19(28-21)18-16-9-5-6-10-17(16)20(27)25(24-18)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3
InChIKeyPAXMDUMNYYMTKW-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.57
Rot. Bonds7

About 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one

2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 4858776) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID4858776
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(=O)CCSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C21H18N4O3S/c1-14(26)11-12-29-21-23-22-19(28-21)18-16-9-5-6-10-17(16)20(27)25(24-18)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3
InChIKeyPAXMDUMNYYMTKW-UHFFFAOYSA-N
XLogP3.57
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2083631
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CID 134014734
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 4813198
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 4813202
2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 55764969
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2078374
2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 24651058
2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 60558509
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 861511
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4814680
5-(1-benzylindazol-3-yl)furan-2-carboxylic acid
CID 10925187
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 4858776) is 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is CC(=O)CCSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1.
What is the InChIKey of 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is PAXMDUMNYYMTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-14(26)11-12-29-21-23-22-19(28-21)18-16-9-5-6-10-17(16)20(27)25(24-18)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 406.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 4858776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).