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

C22H28ClN3O2S — CID 44924991

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

N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44924991) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44924991
• Molecular Formula: C22H28ClN3O2S
• Molecular Weight: 434.01 g/mol
• Exact Mass: 433.16
• IUPAC Name: N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cccc(OC)c1)c1nc2ccc(C)cc2s1.Cl
• InChI: InChI=1S/C22H27N3O2S.ClH/c1-5-24(6-2)12-13-25(21(26)17-8-7-9-18(15-17)27-4)22-23-19-11-10-16(3)14-20(19)28-22;/h7-11,14-15H,5-6,12-13H2,1-4H3;1H
• InChIKey: BMFQCFHVUQLHHA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44924991) is N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(OC)c1)c1nc2ccc(C)cc2s1.Cl.

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

The InChIKey is BMFQCFHVUQLHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.ClH/c1-5-24(6-2)12-13-25(21(26)17-8-7-9-18(15-17)27-4)22-23-19-11-10-16(3)14-20(19)28-22;/h7-11,14-15H,5-6,12-13H2,1-4H3;1H.

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

N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 434.01 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44924991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).