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

C18H23N3O5S — CID 7487042

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 7487042) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 7487042
• Molecular Formula: C18H23N3O5S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.14
• IUPAC Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1
• InChI: InChI=1S/C18H23N3O5S/c1-12-4-6-13(7-5-12)18(2)16(23)21(17(24)19-18)10-15(22)20(3)14-8-9-27(25,26)11-14/h4-7,14H,8-11H2,1-3H3,(H,19,24)/t14-,18-/m0/s1
• InChIKey: AIWWLXFWAUMXOP-KSSFIOAISA-N
• XLogP: 0.41
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide (CID 7487042) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-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)[C@H]3CCS(=O)(=O)C3)C2=O)cc1.

What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is AIWWLXFWAUMXOP-KSSFIOAISA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12-4-6-13(7-5-12)18(2)16(23)21(17(24)19-18)10-15(22)20(3)14-8-9-27(25,26)11-14/h4-7,14H,8-11H2,1-3H3,(H,19,24)/t14-,18-/m0/s1.

What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 7487042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).