3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione

C22H22N6O4S — CID 55500940

IUPAC3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C22H22N6O4S/c29-19(7-8-28-22(31)16-5-2-1-4-15(16)21(30)24-28)27-11-9-26(10-12-27)14-18-23-20(25-32-18)17-6-3-13-33-17/h1-6,13H,7-12,14H2,(H,24,30)
InChIKeyXPHAUZJGRNHQOL-UHFFFAOYSA-N
MW466.52 g/mol
LogP1.54
Rot. Bonds6

About 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione

3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione (PubChem CID 55500940) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione
PubChem CID55500940
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C22H22N6O4S/c29-19(7-8-28-22(31)16-5-2-1-4-15(16)21(30)24-28)27-11-9-26(10-12-27)14-18-23-20(25-32-18)17-6-3-13-33-17/h1-6,13H,7-12,14H2,(H,24,30)
InChIKeyXPHAUZJGRNHQOL-UHFFFAOYSA-N
XLogP1.54
TPSA117.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
4-(1H-indol-3-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 16582857
3-(furan-2-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126710
8-methyl-3-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 24610050
1H-indazol-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610035
2-naphthalen-1-yl-N-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]acetamide
CID 16606338
3-(3-methylphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 51323700
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
4-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56538461
1-(2,5-dimethylphenyl)-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 30126615
2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 24609979
2-(4-nitrophenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 46516886

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione (CID 55500940) is 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione?
The InChIKey is XPHAUZJGRNHQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c29-19(7-8-28-22(31)16-5-2-1-4-15(16)21(30)24-28)27-11-9-26(10-12-27)14-18-23-20(25-32-18)17-6-3-13-33-17/h1-6,13H,7-12,14H2,(H,24,30).
What are the key properties of 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione?
3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione has a molecular weight of 466.52 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 55500940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).