2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

C22H28N6O4S — CID 42411208

About 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 42411208) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 42411208
• Molecular Formula: C22H28N6O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.19
• IUPAC Name: 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CSc3n[nH]c(CCC4CCCC4)n3)C2=O)cc1
• InChI: InChI=1S/C22H28N6O4S/c1-22(15-8-10-16(32-2)11-9-15)19(30)28(21(31)24-22)27-18(29)13-33-20-23-17(25-26-20)12-7-14-5-3-4-6-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,24,31)(H,27,29)(H,23,25,26)/t22-/m1/s1
• InChIKey: WDNYWBIHZOGDKK-JOCHJYFZSA-N
• XLogP: 2.53
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 42411208) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CSc3n[nH]c(CCC4CCCC4)n3)C2=O)cc1.

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

The InChIKey is WDNYWBIHZOGDKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-22(15-8-10-16(32-2)11-9-15)19(30)28(21(31)24-22)27-18(29)13-33-20-23-17(25-26-20)12-7-14-5-3-4-6-14/h8-11,14H,3-7,12-13H2,1-2H3,(H,24,31)(H,27,29)(H,23,25,26)/t22-/m1/s1.

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

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 42411208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).