2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide

C28H33N3O2S — CID 67349215

About 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide

2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 67349215) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide
• PubChem CID: 67349215
• Molecular Formula: C28H33N3O2S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.23
• IUPAC Name: 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide
• SMILES: CN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C28H33N3O2S/c1-31-23(18-34-27(31)30-28-15-19-11-20(16-28)13-21(12-19)17-28)14-26(32)29-22-7-9-25(10-8-22)33-24-5-3-2-4-6-24/h2-10,19-21,23H,11-18H2,1H3,(H,29,32)/b30-27-
• InChIKey: JZZJUTXYXGYUEZ-IKPAITLHSA-N
• XLogP: 6.18
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide?

The IUPAC name of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide (CID 67349215) is 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide is CN1/C(=N/C23CC4CC(CC(C4)C2)C3)SCC1CC(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide?

The InChIKey is JZZJUTXYXGYUEZ-IKPAITLHSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-31-23(18-34-27(31)30-28-15-19-11-20(16-28)13-21(12-19)17-28)14-26(32)29-22-7-9-25(10-8-22)33-24-5-3-2-4-6-24/h2-10,19-21,23H,11-18H2,1H3,(H,29,32)/b30-27-.

What are the key properties of 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide?

2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 475.66 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 67349215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).