4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C23H27ClN4O2S — CID 18563971

About 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 18563971) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 18563971
• Molecular Formula: C23H27ClN4O2S
• Molecular Weight: 459.02 g/mol
• Exact Mass: 458.15
• IUPAC Name: 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(OC)ccc(C)c2s1.Cl
• InChI: InChI=1S/C23H26N4O2S.ClH/c1-5-26(6-2)13-14-27(22(28)18-10-8-17(15-24)9-11-18)23-25-20-19(29-4)12-7-16(3)21(20)30-23;/h7-12H,5-6,13-14H2,1-4H3;1H
• InChIKey: FRAPDWFIYJYVJZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 18563971) is 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(OC)ccc(C)c2s1.Cl.

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

The InChIKey is FRAPDWFIYJYVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S.ClH/c1-5-26(6-2)13-14-27(22(28)18-10-8-17(15-24)9-11-18)23-25-20-19(29-4)12-7-16(3)21(20)30-23;/h7-12H,5-6,13-14H2,1-4H3;1H.

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

4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 459.02 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 18563971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).