N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H21N7O3S — CID 102556207

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

N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 102556207) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 102556207
• Molecular Formula: C21H21N7O3S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.14
• IUPAC Name: N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CCC1(C)NC(=O)N(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)C1=O
• InChI: InChI=1S/C21H21N7O3S/c1-3-21(2)18(30)28(19(31)23-21)26-16(29)13-32-20-25-24-17(14-8-7-11-22-12-14)27(20)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,23,31)(H,26,29)
• InChIKey: LRJXSYIABJZODC-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 122.11 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	451.51
LogP ≤ 5	2.17
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-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 102556207) is N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCC1(C)NC(=O)N(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)C1=O.

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

The InChIKey is LRJXSYIABJZODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-3-21(2)18(30)28(19(31)23-21)26-16(29)13-32-20-25-24-17(14-8-7-11-22-12-14)27(20)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,23,31)(H,26,29).

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

N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 102556207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).