N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride

C22H27Cl2N3OS — CID 44931607

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride (PubChem CID 44931607) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
• PubChem CID: 44931607
• Molecular Formula: C22H27Cl2N3OS
• Molecular Weight: 452.45 g/mol
• Exact Mass: 451.13
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride
• SMILES: Cc1ccc(CC(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1C.Cl
• InChI: InChI=1S/C22H26ClN3OS.ClH/c1-15-9-10-17(13-16(15)2)14-20(27)26(12-6-11-25(3)4)22-24-21-18(23)7-5-8-19(21)28-22;/h5,7-10,13H,6,11-12,14H2,1-4H3;1H
• InChIKey: JLQNKUFNTXWDOX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride (CID 44931607) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride is Cc1ccc(CC(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1C.Cl.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?

The InChIKey is JLQNKUFNTXWDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3OS.ClH/c1-15-9-10-17(13-16(15)2)14-20(27)26(12-6-11-25(3)4)22-24-21-18(23)7-5-8-19(21)28-22;/h5,7-10,13H,6,11-12,14H2,1-4H3;1H.

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride?

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 452.45 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,4-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44931607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).