2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H25Cl2N3OS — CID 44931140

About 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44931140) has the molecular formula C21H25Cl2N3OS and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44931140
• Molecular Formula: C21H25Cl2N3OS
• Molecular Weight: 438.42 g/mol
• Exact Mass: 437.11
• IUPAC Name: 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3Cl)nc2c1.Cl
• InChI: InChI=1S/C21H24ClN3OS.ClH/c1-14-12-15(2)19-18(13-14)23-21(27-19)25(11-7-10-24(3)4)20(26)16-8-5-6-9-17(16)22;/h5-6,8-9,12-13H,7,10-11H2,1-4H3;1H
• InChIKey: ZLUSJXXTNLXKJR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44931140) is 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3ccccc3Cl)nc2c1.Cl.

What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is ZLUSJXXTNLXKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS.ClH/c1-14-12-15(2)19-18(13-14)23-21(27-19)25(11-7-10-24(3)4)20(26)16-8-5-6-9-17(16)22;/h5-6,8-9,12-13H,7,10-11H2,1-4H3;1H.

What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 438.42 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).