N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide

C25H32N4O4S — CID 10299739

About N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide

N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (PubChem CID 10299739) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• PubChem CID: 10299739
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
• SMILES: Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4c(C)cc(O)cc4C)CC3)ccc2s1
• InChI: InChI=1S/C25H32N4O4S/c1-16-10-19(30)11-17(2)25(16)27-24(32)14-29-8-6-28(7-9-29)13-20(31)15-33-21-4-5-23-22(12-21)26-18(3)34-23/h4-5,10-12,20,30-31H,6-9,13-15H2,1-3H3,(H,27,32)
• InChIKey: CJVYZKNKELXKCE-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (CID 10299739) is N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4c(C)cc(O)cc4C)CC3)ccc2s1.

What is the InChIKey of N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

The InChIKey is CJVYZKNKELXKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-16-10-19(30)11-17(2)25(16)27-24(32)14-29-8-6-28(7-9-29)13-20(31)15-33-21-4-5-23-22(12-21)26-18(3)34-23/h4-5,10-12,20,30-31H,6-9,13-15H2,1-3H3,(H,27,32).

What are the key properties of N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?

N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 484.62 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxy-2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 10299739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).