4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C29H34ClN3O3S — CID 44926583

About 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926583) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926583
• Molecular Formula: C29H34ClN3O3S
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.20
• IUPAC Name: 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2cc(OC)c(OC)cc2s1.Cl
• InChI: InChI=1S/C29H33N3O3S.ClH/c1-5-31(6-2)16-17-32(29-30-24-19-25(34-3)26(35-4)20-27(24)36-29)28(33)23-14-12-22(13-15-23)18-21-10-8-7-9-11-21;/h7-15,19-20H,5-6,16-18H2,1-4H3;1H
• InChIKey: IFGSOWANQVHHKA-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926583) is 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Cc2ccccc2)cc1)c1nc2cc(OC)c(OC)cc2s1.Cl.

What is the InChIKey of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is IFGSOWANQVHHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S.ClH/c1-5-31(6-2)16-17-32(29-30-24-19-25(34-3)26(35-4)20-27(24)36-29)28(33)23-14-12-22(13-15-23)18-21-10-8-7-9-11-21;/h7-15,19-20H,5-6,16-18H2,1-4H3;1H.

What are the key properties of 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 540.13 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).