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

C24H25N5O2S — CID 134014734

IUPAC2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nnc(SCCN3CCCCC3)o2)nn1Cc1ccccc1
InChIInChI=1S/C24H25N5O2S/c30-23-20-12-6-5-11-19(20)21(27-29(23)17-18-9-3-1-4-10-18)22-25-26-24(31-22)32-16-15-28-13-7-2-8-14-28/h1,3-6,9-12H,2,7-8,13-17H2
InChIKeyNVPUAXJXILLXPU-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.07
Rot. Bonds7

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

2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 134014734) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID134014734
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nnc(SCCN3CCCCC3)o2)nn1Cc1ccccc1
InChIInChI=1S/C24H25N5O2S/c30-23-20-12-6-5-11-19(20)21(27-29(23)17-18-9-3-1-4-10-18)22-25-26-24(31-22)32-16-15-28-13-7-2-8-14-28/h1,3-6,9-12H,2,7-8,13-17H2
InChIKeyNVPUAXJXILLXPU-UHFFFAOYSA-N
XLogP4.07
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 134014734) is 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is O=c1c2ccccc2c(-c2nnc(SCCN3CCCCC3)o2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is NVPUAXJXILLXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c30-23-20-12-6-5-11-19(20)21(27-29(23)17-18-9-3-1-4-10-18)22-25-26-24(31-22)32-16-15-28-13-7-2-8-14-28/h1,3-6,9-12H,2,7-8,13-17H2.
What are the key properties of 2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 447.56 g/mol, XLogP of 4.07, 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-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 134014734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).