N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

C26H27N3O2S — CID 16808630

About N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (PubChem CID 16808630) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
• PubChem CID: 16808630
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
• SMILES: Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1
• InChI: InChI=1S/C26H27N3O2S/c1-19-13-14-23-24(17-19)32-26(27-23)29(16-8-15-28(2)3)25(30)20-9-7-12-22(18-20)31-21-10-5-4-6-11-21/h4-7,9-14,17-18H,8,15-16H2,1-3H3
• InChIKey: BLNULAZEBFFDTC-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (CID 16808630) is N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)sc2c1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?

The InChIKey is BLNULAZEBFFDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-19-13-14-23-24(17-19)32-26(27-23)29(16-8-15-28(2)3)25(30)20-9-7-12-22(18-20)31-21-10-5-4-6-11-21/h4-7,9-14,17-18H,8,15-16H2,1-3H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide?

N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide has a molecular weight of 445.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is sourced from PubChem (CID 16808630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).