4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide

C21H20N6O4S — CID 35767753

IUPAC4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)CCc2nc(-c3cccs3)no2)c2ccccc2c1=O
InChIInChI=1S/C21H20N6O4S/c1-12(2)27-21(30)14-7-4-3-6-13(14)18(25-27)20(29)24-23-16(28)9-10-17-22-19(26-31-17)15-8-5-11-32-15/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWDAMMSSRJLDSGG-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.48
Rot. Bonds6

About 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide

4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide (PubChem CID 35767753) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide
PubChem CID35767753
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)CCc2nc(-c3cccs3)no2)c2ccccc2c1=O
InChIInChI=1S/C21H20N6O4S/c1-12(2)27-21(30)14-7-4-3-6-13(14)18(25-27)20(29)24-23-16(28)9-10-17-22-19(26-31-17)15-8-5-11-32-15/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWDAMMSSRJLDSGG-UHFFFAOYSA-N
XLogP2.48
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 9086680
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N-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]naphthalene-2-carboxamide
CID 55581098
N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862
3-methoxy-4-(3-methylbutoxy)-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 31724259
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
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(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide?
The IUPAC name of 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide (CID 35767753) is 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide.
What is the SMILES notation for 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide?
The canonical SMILES for 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide is CC(C)n1nc(C(=O)NNC(=O)CCc2nc(-c3cccs3)no2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide?
The InChIKey is WDAMMSSRJLDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-12(2)27-21(30)14-7-4-3-6-13(14)18(25-27)20(29)24-23-16(28)9-10-17-22-19(26-31-17)15-8-5-11-32-15/h3-8,11-12H,9-10H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide?
4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide has a molecular weight of 452.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide is sourced from PubChem (CID 35767753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).