2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

C20H16N4O4S — CID 2504108

IUPAC2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H16N4O4S/c21-10-11-29-16-9-5-4-8-15(16)22-17(25)13-24-19(27)18(26)23(20(24)28)12-14-6-2-1-3-7-14/h1-9H,11-13H2,(H,22,25)
InChIKeyYGBIBPTYNZKNPD-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.23
Rot. Bonds7

About 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide

2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 2504108) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID2504108
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H16N4O4S/c21-10-11-29-16-9-5-4-8-15(16)22-17(25)13-24-19(27)18(26)23(20(24)28)12-14-6-2-1-3-7-14/h1-9H,11-13H2,(H,22,25)
InChIKeyYGBIBPTYNZKNPD-UHFFFAOYSA-N
XLogP2.23
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Aminobenzyl)-3-(2-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-2-Oxoethyl)urea
CID 72771087
N-(2-methylphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 706207
2-[(3-Benzyl-2,4-dioxo-thiazolidin-5-yl)-phenyl-amino]-acetamide
CID 653164
N-benzyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449013
N-(4-cyanophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879595
N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4883851
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24687470
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24982124
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24983130
1-[(4-Aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-ethyl]urea
CID 53240421
2-{2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl}-N-[2-(phenylsulfanyl)phenyl]acetamide
CID 2423109
2-{6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-[2-(phenylsulfanyl)phenyl]acetamide
CID 4533258

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 2504108) is 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is N#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is YGBIBPTYNZKNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c21-10-11-29-16-9-5-4-8-15(16)22-17(25)13-24-19(27)18(26)23(20(24)28)12-14-6-2-1-3-7-14/h1-9H,11-13H2,(H,22,25).
What are the key properties of 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 408.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 2504108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).