N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide

C21H20N4O3S — CID 4882911

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O
InChIInChI=1S/C21H20N4O3S/c22-12-13-29-18-9-5-4-8-16(18)23-19(26)14-25-20(27)17(24-21(25)28)11-10-15-6-2-1-3-7-15/h1-9,17H,10-11,13-14H2,(H,23,26)(H,24,28)
InChIKeySFZBMVJKMVYOQP-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.79
Rot. Bonds8

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide (PubChem CID 4882911) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
PubChem CID4882911
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O
InChIInChI=1S/C21H20N4O3S/c22-12-13-29-18-9-5-4-8-16(18)23-19(26)14-25-20(27)17(24-21(25)28)11-10-15-6-2-1-3-7-15/h1-9,17H,10-11,13-14H2,(H,23,26)(H,24,28)
InChIKeySFZBMVJKMVYOQP-UHFFFAOYSA-N
XLogP2.79
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 72771087
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2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-phenylacetamide
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1-(3-Phenyl-ureido)-cyclohexanecarboxylic acid (thiophen-2-ylmethyl)-amide
CID 3222702
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(3-cyanophenyl)acetamide
CID 3314882
2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 4882613
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CID 4883851
(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide
CID 11113330
2-oxo-N,5-diphenyl-1,3-thiazolidine-4-carboxamide
CID 44523089
1-(4-methylsulfanylphenyl)-3-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]urea
CID 122180579
1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide (CID 4882911) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide is N#CCSc1ccccc1NC(=O)CN1C(=O)NC(CCc2ccccc2)C1=O.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
The InChIKey is SFZBMVJKMVYOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-12-13-29-18-9-5-4-8-16(18)23-19(26)14-25-20(27)17(24-21(25)28)11-10-15-6-2-1-3-7-15/h1-9,17H,10-11,13-14H2,(H,23,26)(H,24,28).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide is sourced from PubChem (CID 4882911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).