N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

C27H29N3O3S — CID 43963865

About N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (PubChem CID 43963865) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
• PubChem CID: 43963865
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
• SMILES: CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)nc12
• InChI: InChI=1S/C27H29N3O3S/c1-4-32-23-15-9-16-24-25(23)28-27(34-24)30(18-10-17-29(2)3)26(31)20-11-8-14-22(19-20)33-21-12-6-5-7-13-21/h5-9,11-16,19H,4,10,17-18H2,1-3H3
• InChIKey: YJDIHBOABDSDMM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (CID 43963865) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)nc12.

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

The InChIKey is YJDIHBOABDSDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-32-23-15-9-16-24-25(23)28-27(34-24)30(18-10-17-29(2)3)26(31)20-11-8-14-22(19-20)33-21-12-6-5-7-13-21/h5-9,11-16,19H,4,10,17-18H2,1-3H3.

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

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide has a molecular weight of 475.61 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is sourced from PubChem (CID 43963865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).