N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide

C28H41N3OS — CID 53258512

About N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide

N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide (PubChem CID 53258512) has the molecular formula C28H41N3OS and a molecular weight of 467.72 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide
• PubChem CID: 53258512
• Molecular Formula: C28H41N3OS
• Molecular Weight: 467.72 g/mol
• Exact Mass: 467.30
• IUPAC Name: N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide
• SMILES: CCCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C28H41N3OS/c1-2-3-31-24(10-25(32)29-27-11-18-4-19(12-27)6-20(5-18)13-27)17-33-26(31)30-28-14-21-7-22(15-28)9-23(8-21)16-28/h17-23H,2-16H2,1H3,(H,29,32)/b30-26-
• InChIKey: STTVNFCITYTRLR-BXVZCJGGSA-N
• XLogP: 5.46
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide (CID 53258512) is N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide is CCCn1c(CC(=O)NC23CC4CC(CC(C4)C2)C3)cs/c1=N\C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide?

The InChIKey is STTVNFCITYTRLR-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H41N3OS/c1-2-3-31-24(10-25(32)29-27-11-18-4-19(12-27)6-20(5-18)13-27)17-33-26(31)30-28-14-21-7-22(15-28)9-23(8-21)16-28/h17-23H,2-16H2,1H3,(H,29,32)/b30-26-.

What are the key properties of N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide?

N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 467.72 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-2-[2-(1-adamantylimino)-3-propyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 53258512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).