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

C21H20N4O2S — CID 7189827

IUPAC2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(C)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C21H20N4O2S/c1-14(2)13-28-21-23-22-19(27-21)18-16-10-6-7-11-17(16)20(26)25(24-18)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyDBMBOCKYNYONHH-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.24
Rot. Bonds6

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

2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 7189827) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID7189827
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(C)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C21H20N4O2S/c1-14(2)13-28-21-23-22-19(27-21)18-16-10-6-7-11-17(16)20(26)25(24-18)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyDBMBOCKYNYONHH-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 2412962
2-Benzyl-4-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 2411646
Tert-butyl 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2412730
2-Benzyl-4-[5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 16255934
2-[[5-(3-Benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 16277327
2-Benzyl-4-[5-(2-ethoxyethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 17495977
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2121349
2-Benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 2413411
2-Benzyl-4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 16499818
2-Benzyl-4-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 16499819
2-Benzyl-4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 16499848
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 16499867

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 7189827) is 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is CC(C)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1.
What is the InChIKey of 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is DBMBOCKYNYONHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14(2)13-28-21-23-22-19(27-21)18-16-10-6-7-11-17(16)20(26)25(24-18)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 392.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-(2-methylpropylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 7189827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).