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

C23H27ClN4OS — CID 16798981

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

4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 16798981) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is 4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 16798981
• Molecular Formula: C23H27ClN4OS
• Molecular Weight: 443.02 g/mol
• Exact Mass: 442.16
• IUPAC Name: 4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(C)c(C)ccc2s1.Cl
• InChI: InChI=1S/C23H26N4OS.ClH/c1-5-26(6-2)13-14-27(22(28)19-10-8-18(15-24)9-11-19)23-25-21-17(4)16(3)7-12-20(21)29-23;/h7-12H,5-6,13-14H2,1-4H3;1H
• InChIKey: FZGIIBYEKFCEBS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 60.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.02
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 16798981) is 4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(C)c(C)ccc2s1.Cl.

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

The InChIKey is FZGIIBYEKFCEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS.ClH/c1-5-26(6-2)13-14-27(22(28)19-10-8-18(15-24)9-11-19)23-25-21-17(4)16(3)7-12-20(21)29-23;/h7-12H,5-6,13-14H2,1-4H3;1H.

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

4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 443.02 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 16798981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).