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

C24H22N6O3S — CID 24651058

IUPAC2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCCCCc1noc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)n1
InChIInChI=1S/C24H22N6O3S/c1-2-3-13-19-25-20(33-29-19)15-34-24-27-26-22(32-24)21-17-11-7-8-12-18(17)23(31)30(28-21)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3
InChIKeyDAEBMGKVYPFDIZ-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.51
Rot. Bonds9

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

2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 24651058) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID24651058
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCCCCc1noc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)n1
InChIInChI=1S/C24H22N6O3S/c1-2-3-13-19-25-20(33-29-19)15-34-24-27-26-22(32-24)21-17-11-7-8-12-18(17)23(31)30(28-21)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3
InChIKeyDAEBMGKVYPFDIZ-UHFFFAOYSA-N
XLogP4.51
TPSA112.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 24651058) is 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is CCCCc1noc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)n1.
What is the InChIKey of 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is DAEBMGKVYPFDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-2-3-13-19-25-20(33-29-19)15-34-24-27-26-22(32-24)21-17-11-7-8-12-18(17)23(31)30(28-21)14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3.
What are the key properties of 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 474.55 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 24651058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).