N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide

C28H41N3OS — CID 67350731

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

N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide (PubChem CID 67350731) has the molecular formula C28H41N3OS and a molecular weight of 467.72 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
• PubChem CID: 67350731
• Molecular Formula: C28H41N3OS
• Molecular Weight: 467.72 g/mol
• Exact Mass: 467.30
• IUPAC Name: N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide
• SMILES: CCCCc1ccc(N(C(C)=O)C2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(C)C)cc1
• InChI: InChI=1S/C28H41N3OS/c1-5-6-7-21-8-10-25(11-9-21)31(20(4)32)26-18-33-27(30(26)19(2)3)29-28-15-22-12-23(16-28)14-24(13-22)17-28/h8-11,19,22-24,26H,5-7,12-18H2,1-4H3/b29-27-
• InChIKey: IIIHEJAFXOOWQT-OHYPFYFLSA-N
• XLogP: 6.49
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.72
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide (CID 67350731) is N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide.

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

The canonical SMILES for N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide is CCCCc1ccc(N(C(C)=O)C2CS/C(=N\C34CC5CC(CC(C5)C3)C4)N2C(C)C)cc1.

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

The InChIKey is IIIHEJAFXOOWQT-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H41N3OS/c1-5-6-7-21-8-10-25(11-9-21)31(20(4)32)26-18-33-27(30(26)19(2)3)29-28-15-22-12-23(16-28)14-24(13-22)17-28/h8-11,19,22-24,26H,5-7,12-18H2,1-4H3/b29-27-.

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

N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide has a molecular weight of 467.72 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-adamantylimino)-3-propan-2-yl-1,3-thiazolidin-4-yl]-N-(4-butylphenyl)acetamide is sourced from PubChem (CID 67350731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).