N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H27N7O3S — CID 40795677

About N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40795677) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 40795677
• Molecular Formula: C21H27N7O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)C1=O
• InChI: InChI=1S/C21H27N7O3S/c1-4-21(3)17(30)28(19(31)22-21)25-16(29)13-32-20-24-23-18(26-11-5-6-12-26)27(20)15-9-7-14(2)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,22,31)(H,25,29)/t21-/m1/s1
• InChIKey: LLJIJYXLXWAQHC-OAQYLSRUSA-N
• XLogP: 2.02
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40795677) is N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)C1=O.

What is the InChIKey of N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LLJIJYXLXWAQHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-4-21(3)17(30)28(19(31)22-21)25-16(29)13-32-20-24-23-18(26-11-5-6-12-26)27(20)15-9-7-14(2)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,22,31)(H,25,29)/t21-/m1/s1.

What are the key properties of N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40795677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).