N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

C23H22N6O4S — CID 32659663

IUPACN'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)c2ccccc2SCc2nc(C)no2)c2ccccc2c1=O
InChIInChI=1S/C23H22N6O4S/c1-3-12-29-23(32)16-9-5-4-8-15(16)20(27-29)22(31)26-25-21(30)17-10-6-7-11-18(17)34-13-19-24-14(2)28-33-19/h4-11H,3,12-13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyCKQMDKAIKHOMDW-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.87
Rot. Bonds7

About N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (PubChem CID 32659663) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
PubChem CID32659663
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC NameN'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)c2ccccc2SCc2nc(C)no2)c2ccccc2c1=O
InChIInChI=1S/C23H22N6O4S/c1-3-12-29-23(32)16-9-5-4-8-15(16)20(27-29)22(31)26-25-21(30)17-10-6-7-11-18(17)34-13-19-24-14(2)28-33-19/h4-11H,3,12-13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyCKQMDKAIKHOMDW-UHFFFAOYSA-N
XLogP2.87
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.87
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

N'-(2-benzylbenzoyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55341225
methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55913406
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
5-cyclopropyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,2-oxazole-3-carbohydrazide
CID 32658761
N-(2-bromophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 30390679
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 27551825
N-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 18154994
N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 33222868
ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate
CID 55630447
N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 33007347
N'-[2-(furan-2-yl)quinoline-4-carbonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 43011099

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (CID 32659663) is N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is CCCn1nc(C(=O)NNC(=O)c2ccccc2SCc2nc(C)no2)c2ccccc2c1=O.
What is the InChIKey of N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The InChIKey is CKQMDKAIKHOMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-3-12-29-23(32)16-9-5-4-8-15(16)20(27-29)22(31)26-25-21(30)17-10-6-7-11-18(17)34-13-19-24-14(2)28-33-19/h4-11H,3,12-13H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide has a molecular weight of 478.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is sourced from PubChem (CID 32659663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).