N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide

C22H23N5O5S — CID 4845281

IUPACN-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23N5O5S/c1-33-12-11-17(23-18(28)13-32-14-7-3-2-4-8-14)21(30)26-27-22(31)19-15-9-5-6-10-16(15)20(29)25-24-19/h2-10,17H,11-13H2,1H3,(H,23,28)(H,25,29)(H,26,30)(H,27,31)
InChIKeyLITAEOUNFZIQPH-UHFFFAOYSA-N
MW469.52 g/mol
LogP1.00
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide

N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide (PubChem CID 4845281) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide
PubChem CID4845281
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H23N5O5S/c1-33-12-11-17(23-18(28)13-32-14-7-3-2-4-8-14)21(30)26-27-22(31)19-15-9-5-6-10-16(15)20(29)25-24-19/h2-10,17H,11-13H2,1H3,(H,23,28)(H,25,29)(H,26,30)(H,27,31)
InChIKeyLITAEOUNFZIQPH-UHFFFAOYSA-N
XLogP1.00
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.00
H-Bond Donors ≤ 54
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-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907393
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907326
N-[2-(1H-indol-3-yl)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55329559
N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 55350202
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 34146017

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide (CID 4845281) is N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide is CSCCC(NC(=O)COc1ccccc1)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide?
The InChIKey is LITAEOUNFZIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-33-12-11-17(23-18(28)13-32-14-7-3-2-4-8-14)21(30)26-27-22(31)19-15-9-5-6-10-16(15)20(29)25-24-19/h2-10,17H,11-13H2,1H3,(H,23,28)(H,25,29)(H,26,30)(H,27,31).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide?
N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide has a molecular weight of 469.52 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 4845281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).