N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide

C17H21N3O5S — CID 2646977

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-11-3-5-12(6-4-11)17(2)15(22)20(16(23)19-17)9-14(21)18-13-7-8-26(24,25)10-13/h3-6,13H,7-10H2,1-2H3,(H,18,21)(H,19,23)/t13-,17+/m1/s1
InChIKeyXRTGKYWGZFIZJG-DYVFJYSZSA-N
MW379.44 g/mol
LogP0.07
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 2646977) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID2646977
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C17H21N3O5S/c1-11-3-5-12(6-4-11)17(2)15(22)20(16(23)19-17)9-14(21)18-13-7-8-26(24,25)10-13/h3-6,13H,7-10H2,1-2H3,(H,18,21)(H,19,23)/t13-,17+/m1/s1
InChIKeyXRTGKYWGZFIZJG-DYVFJYSZSA-N
XLogP0.07
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.07
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

2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3392202
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2646971
N-cyclopentyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2582043
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2708847
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2646985
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2503024
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7487042
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180879
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 40846751
N-(2-adamantyl)-2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7242542
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8011881
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 100814193

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide (CID 2646977) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide is Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is XRTGKYWGZFIZJG-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11-3-5-12(6-4-11)17(2)15(22)20(16(23)19-17)9-14(21)18-13-7-8-26(24,25)10-13/h3-6,13H,7-10H2,1-2H3,(H,18,21)(H,19,23)/t13-,17+/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 379.44 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 2646977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).