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

C28H32ClN3O4S — CID 44926607

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

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride (PubChem CID 44926607) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
• PubChem CID: 44926607
• Molecular Formula: C28H32ClN3O4S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccccc1Oc1ccccc1)c1nc2cc(OC)c(OC)cc2s1.Cl
• InChI: InChI=1S/C28H31N3O4S.ClH/c1-5-30(6-2)16-17-31(28-29-22-18-24(33-3)25(34-4)19-26(22)36-28)27(32)21-14-10-11-15-23(21)35-20-12-8-7-9-13-20;/h7-15,18-19H,5-6,16-17H2,1-4H3;1H
• InChIKey: BBEMXJDSOKBFPY-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride (CID 44926607) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1Oc1ccccc1)c1nc2cc(OC)c(OC)cc2s1.Cl.

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

The InChIKey is BBEMXJDSOKBFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S.ClH/c1-5-30(6-2)16-17-31(28-29-22-18-24(33-3)25(34-4)19-26(22)36-28)27(32)21-14-10-11-15-23(21)35-20-12-8-7-9-13-20;/h7-15,18-19H,5-6,16-17H2,1-4H3;1H.

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

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride has a molecular weight of 542.10 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide;hydrochloride is sourced from PubChem (CID 44926607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).