N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

C26H27N3O3S — CID 43964116

About N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (PubChem CID 43964116) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
• PubChem CID: 43964116
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)nc2c1
• InChI: InChI=1S/C26H27N3O3S/c1-28(2)15-8-16-29(26-27-23-18-21(31-3)13-14-24(23)33-26)25(30)19-9-7-12-22(17-19)32-20-10-5-4-6-11-20/h4-7,9-14,17-18H,8,15-16H2,1-3H3
• InChIKey: OKBHWLOLCKHCKY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide (CID 43964116) is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is COc1ccc2sc(N(CCCN(C)C)C(=O)c3cccc(Oc4ccccc4)c3)nc2c1.

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

The InChIKey is OKBHWLOLCKHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-28(2)15-8-16-29(26-27-23-18-21(31-3)13-14-24(23)33-26)25(30)19-9-7-12-22(17-19)32-20-10-5-4-6-11-20/h4-7,9-14,17-18H,8,15-16H2,1-3H3.

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

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide has a molecular weight of 461.59 g/mol, XLogP of 5.70, 9 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-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide is sourced from PubChem (CID 43964116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).