2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide

C20H21N3O3S — CID 53063644

IUPAC2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(Cc3ccccc3)C(=O)C2=O)c1
InChIInChI=1S/C20H21N3O3S/c1-27-17-9-5-8-16(12-17)21-18(24)14-23-11-10-22(19(25)20(23)26)13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,21,24)
InChIKeyLSUYDZBDJIIOKI-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.22
Rot. Bonds6

About 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53063644) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53063644
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCN(Cc3ccccc3)C(=O)C2=O)c1
InChIInChI=1S/C20H21N3O3S/c1-27-17-9-5-8-16(12-17)21-18(24)14-23-11-10-22(19(25)20(23)26)13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,21,24)
InChIKeyLSUYDZBDJIIOKI-UHFFFAOYSA-N
XLogP2.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063837
N-(3-acetylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063815
2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 2640778
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063668
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 20932177
N-(4-acetamidophenyl)-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063997
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 55911786
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981
2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063920
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063836
2-(4-benzoylpiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9223624
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 53063644) is 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2CCN(Cc3ccccc3)C(=O)C2=O)c1.
What is the InChIKey of 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is LSUYDZBDJIIOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27-17-9-5-8-16(12-17)21-18(24)14-23-11-10-22(19(25)20(23)26)13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,21,24).
What are the key properties of 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53063644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).