N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide

C26H27N3O2S — CID 43959037

About N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide (PubChem CID 43959037) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
• PubChem CID: 43959037
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
• SMILES: Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccccc3Oc3ccccc3)nc2c1C
• InChI: InChI=1S/C26H27N3O2S/c1-18-14-15-23-24(19(18)2)27-26(32-23)29(17-16-28(3)4)25(30)21-12-8-9-13-22(21)31-20-10-6-5-7-11-20/h5-15H,16-17H2,1-4H3
• InChIKey: GPVFDHPNSBMHDL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide (CID 43959037) is N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide is Cc1ccc2sc(N(CCN(C)C)C(=O)c3ccccc3Oc3ccccc3)nc2c1C.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?

The InChIKey is GPVFDHPNSBMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-18-14-15-23-24(19(18)2)27-26(32-23)29(17-16-28(3)4)25(30)21-12-8-9-13-22(21)31-20-10-6-5-7-11-20/h5-15H,16-17H2,1-4H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide?

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide has a molecular weight of 445.59 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide is sourced from PubChem (CID 43959037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).