4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H27Cl2N3OS — CID 44926961

About 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926961) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926961
• Molecular Formula: C22H27Cl2N3OS
• Molecular Weight: 452.45 g/mol
• Exact Mass: 451.13
• IUPAC Name: 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(Cl)cc1)c1nc2cc(C)cc(C)c2s1.Cl
• InChI: InChI=1S/C22H26ClN3OS.ClH/c1-5-25(6-2)11-12-26(21(27)17-7-9-18(23)10-8-17)22-24-19-14-15(3)13-16(4)20(19)28-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
• InChIKey: HVIVPIZORKAZRE-UHFFFAOYSA-N
• XLogP: 5.98
• 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	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926961) is 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Cl)cc1)c1nc2cc(C)cc(C)c2s1.Cl.

What is the InChIKey of 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is HVIVPIZORKAZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3OS.ClH/c1-5-25(6-2)11-12-26(21(27)17-7-9-18(23)10-8-17)22-24-19-14-15(3)13-16(4)20(19)28-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H.

What are the key properties of 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 452.45 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).