N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide

C19H24N4O5S — CID 8939443

IUPACN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
SMILESCC(C)Cn1nc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C19H24N4O5S/c1-12(2)10-23-19(26)15-6-4-3-5-14(15)17(22-23)18(25)21-20-16(24)9-13-7-8-29(27,28)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeySHUSNZZITAAQQM-ZDUSSCGKSA-N
MW420.49 g/mol
LogP0.64
Rot. Bonds5

About N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide

N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 8939443) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID8939443
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
SMILESCC(C)Cn1nc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C19H24N4O5S/c1-12(2)10-23-19(26)15-6-4-3-5-14(15)17(22-23)18(25)21-20-16(24)9-13-7-8-29(27,28)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeySHUSNZZITAAQQM-ZDUSSCGKSA-N
XLogP0.64
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55451386
N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 9470547
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51222711
N'-(1-methylindole-3-carbonyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55408908
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 17409229
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
CID 2094928
N'-(5-chloro-2-hydroxybenzoyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55468035
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9087740

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide (CID 8939443) is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide is CC(C)Cn1nc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O.
What is the InChIKey of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is SHUSNZZITAAQQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-12(2)10-23-19(26)15-6-4-3-5-14(15)17(22-23)18(25)21-20-16(24)9-13-7-8-29(27,28)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1.
What are the key properties of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide?
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 420.49 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 8939443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).