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

C27H38ClN3O5S — CID 44925169

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

N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925169) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925169
• Molecular Formula: C27H38ClN3O5S
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.22
• IUPAC Name: N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCOc1cc(C(=O)N(CCN(CC)CC)c2nc3ccc(OC)cc3s2)cc(OCC)c1OCC.Cl
• InChI: InChI=1S/C27H37N3O5S.ClH/c1-7-29(8-2)14-15-30(27-28-21-13-12-20(32-6)18-24(21)36-27)26(31)19-16-22(33-9-3)25(35-11-5)23(17-19)34-10-4;/h12-13,16-18H,7-11,14-15H2,1-6H3;1H
• InChIKey: JITPGCHRGZSYFF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 73.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.14
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925169) is N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCOc1cc(C(=O)N(CCN(CC)CC)c2nc3ccc(OC)cc3s2)cc(OCC)c1OCC.Cl.

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

The InChIKey is JITPGCHRGZSYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S.ClH/c1-7-29(8-2)14-15-30(27-28-21-13-12-20(32-6)18-24(21)36-27)26(31)19-16-22(33-9-3)25(35-11-5)23(17-19)34-10-4;/h12-13,16-18H,7-11,14-15H2,1-6H3;1H.

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

N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 552.14 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).