3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H27Cl2N3OS — CID 44925645

About 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925645) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925645
• Molecular Formula: C22H27Cl2N3OS
• Molecular Weight: 452.45 g/mol
• Exact Mass: 451.13
• IUPAC Name: 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(Cl)c3)sc2c1.Cl
• InChI: InChI=1S/C22H26ClN3OS.ClH/c1-4-16-10-11-19-20(14-16)28-22(24-19)26(13-12-25(5-2)6-3)21(27)17-8-7-9-18(23)15-17;/h7-11,14-15H,4-6,12-13H2,1-3H3;1H
• InChIKey: MFCFBXRFIIACQS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925645) is 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(Cl)c3)sc2c1.Cl.

What is the InChIKey of 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

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

What are the key properties of 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 452.45 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).