N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide

C26H25N3O2S — CID 108503570

About N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide

N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide (PubChem CID 108503570) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide.

Molecular Properties

• Compound Name: N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide
• PubChem CID: 108503570
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C(=O)N(Cc4ccccc4)C(C)C)cc3)sc2c1
• InChI: InChI=1S/C26H25N3O2S/c1-17(2)29(16-19-7-5-4-6-8-19)26(31)24(30)27-21-12-10-20(11-13-21)25-28-22-14-9-18(3)15-23(22)32-25/h4-15,17H,16H2,1-3H3,(H,27,30)
• InChIKey: JGRSTJXMWWBZQX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide?

The IUPAC name of N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide (CID 108503570) is N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide.

What is the SMILES notation for N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide?

The canonical SMILES for N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide is Cc1ccc2nc(-c3ccc(NC(=O)C(=O)N(Cc4ccccc4)C(C)C)cc3)sc2c1.

What is the InChIKey of N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide?

The InChIKey is JGRSTJXMWWBZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-17(2)29(16-19-7-5-4-6-8-19)26(31)24(30)27-21-12-10-20(11-13-21)25-28-22-14-9-18(3)15-23(22)32-25/h4-15,17H,16H2,1-3H3,(H,27,30).

What are the key properties of N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide?

N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide has a molecular weight of 443.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide is sourced from PubChem (CID 108503570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).