N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23N5O4S — CID 50813319

About N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 50813319) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 50813319
• Molecular Formula: C22H23N5O4S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(O)c(NC(=O)CSc2nnc(C(C)N3C(=O)COc4ccccc43)n2C)c1
• InChI: InChI=1S/C22H23N5O4S/c1-13-8-9-17(28)15(10-13)23-19(29)12-32-22-25-24-21(26(22)3)14(2)27-16-6-4-5-7-18(16)31-11-20(27)30/h4-10,14,28H,11-12H2,1-3H3,(H,23,29)
• InChIKey: LGPSUZUQUYMSIJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 50813319) is N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(O)c(NC(=O)CSc2nnc(C(C)N3C(=O)COc4ccccc43)n2C)c1.

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

The InChIKey is LGPSUZUQUYMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-13-8-9-17(28)15(10-13)23-19(29)12-32-22-25-24-21(26(22)3)14(2)27-16-6-4-5-7-18(16)31-11-20(27)30/h4-10,14,28H,11-12H2,1-3H3,(H,23,29).

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

N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50813319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).