N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide

C18H16N4O3S — CID 51132308

IUPACN-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
SMILESCC1(c2ccsc2)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O
InChIInChI=1S/C18H16N4O3S/c1-18(13-7-9-26-11-13)16(24)22(17(25)21-18)10-15(23)20-14-4-2-12(3-5-14)6-8-19/h2-5,7,9,11H,6,10H2,1H3,(H,20,23)(H,21,25)
InChIKeyWGALBTOZHWHSAI-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.22
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide

N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide (PubChem CID 51132308) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
PubChem CID51132308
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
SMILESCC1(c2ccsc2)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O
InChIInChI=1S/C18H16N4O3S/c1-18(13-7-9-26-11-13)16(24)22(17(25)21-18)10-15(23)20-14-4-2-12(3-5-14)6-8-19/h2-5,7,9,11H,6,10H2,1H3,(H,20,23)(H,21,25)
InChIKeyWGALBTOZHWHSAI-UHFFFAOYSA-N
XLogP2.22
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.22
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

N-[4-(cyanomethyl)phenyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7995035
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 8956082
N-(3-fluorophenyl)-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
CID 47092917
N-(2-chlorophenyl)-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
CID 47092908
N-(3-chloro-2-methylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]acetamide
CID 52508832
N-(3-chloro-2-methylphenyl)-2-[(4S)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]acetamide
CID 52508833
N-(4-acetamidophenyl)-2-[(4S)-4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40812694
N-(2-methoxy-5-methylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]acetamide
CID 52507734
N-(4-acetamidophenyl)-2-[4-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]acetamide
CID 45356013
(5R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-5-thiophen-3-ylimidazolidine-2,4-dione
CID 94812329
N-[(2-fluorophenyl)methyl]-2-[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]acetamide
CID 52508482
N-(4-cyanophenyl)-2-[4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
CID 112788599

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide (CID 51132308) is N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide is CC1(c2ccsc2)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide?
The InChIKey is WGALBTOZHWHSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-18(13-7-9-26-11-13)16(24)22(17(25)21-18)10-15(23)20-14-4-2-12(3-5-14)6-8-19/h2-5,7,9,11H,6,10H2,1H3,(H,20,23)(H,21,25).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide has a molecular weight of 368.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 51132308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).