5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide

C22H26ClN3O2S — CID 43964722

About 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide

5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide (PubChem CID 43964722) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
• PubChem CID: 43964722
• Molecular Formula: C22H26ClN3O2S
• Molecular Weight: 431.99 g/mol
• Exact Mass: 431.14
• IUPAC Name: 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
• SMILES: COc1ccc(Cl)cc1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1
• InChI: InChI=1S/C22H26ClN3O2S/c1-14-7-10-19-20(15(14)2)24-22(29-19)26(12-6-11-25(3)4)21(27)17-13-16(23)8-9-18(17)28-5/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: RUBCLCAWCXWBJG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.99
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide (CID 43964722) is 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide.

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

The canonical SMILES for 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N(CCCN(C)C)c1nc2c(C)c(C)ccc2s1.

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

The InChIKey is RUBCLCAWCXWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-14-7-10-19-20(15(14)2)24-22(29-19)26(12-6-11-25(3)4)21(27)17-13-16(23)8-9-18(17)28-5/h7-10,13H,6,11-12H2,1-5H3.

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

5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide has a molecular weight of 431.99 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide is sourced from PubChem (CID 43964722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).