N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C25H32N2O3S — CID 19210139

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 19210139) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 19210139
• Molecular Formula: C25H32N2O3S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.21
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: CCOc1ccc2nc(NC(=O)COc3ccc(C(C)(C)CC(C)(C)C)cc3)sc2c1
• InChI: InChI=1S/C25H32N2O3S/c1-7-29-19-12-13-20-21(14-19)31-23(26-20)27-22(28)15-30-18-10-8-17(9-11-18)25(5,6)16-24(2,3)4/h8-14H,7,15-16H2,1-6H3,(H,26,27,28)
• InChIKey: RGBUCXCULJABSY-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 19210139) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CCOc1ccc2nc(NC(=O)COc3ccc(C(C)(C)CC(C)(C)C)cc3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The InChIKey is RGBUCXCULJABSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-7-29-19-12-13-20-21(14-19)31-23(26-20)27-22(28)15-30-18-10-8-17(9-11-18)25(5,6)16-24(2,3)4/h8-14H,7,15-16H2,1-6H3,(H,26,27,28).

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 440.61 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 19210139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).