N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride

C25H30ClN3O5S — CID 44916510

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 44916510) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
• PubChem CID: 44916510
• Molecular Formula: C25H30ClN3O5S
• Molecular Weight: 520.05 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cc2cccc(OC)c2o1)c1nc2c(OC)ccc(OC)c2s1.Cl
• InChI: InChI=1S/C25H29N3O5S.ClH/c1-6-27(7-2)13-14-28(24(29)20-15-16-9-8-10-18(31-4)22(16)33-20)25-26-21-17(30-3)11-12-19(32-5)23(21)34-25;/h8-12,15H,6-7,13-14H2,1-5H3;1H
• InChIKey: BFCQWDDEOHVUNA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 77.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.05
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride (CID 44916510) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc2cccc(OC)c2o1)c1nc2c(OC)ccc(OC)c2s1.Cl.

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

The InChIKey is BFCQWDDEOHVUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S.ClH/c1-6-27(7-2)13-14-28(24(29)20-15-16-9-8-10-18(31-4)22(16)33-20)25-26-21-17(30-3)11-12-19(32-5)23(21)34-25;/h8-12,15H,6-7,13-14H2,1-5H3;1H.

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

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 520.05 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 44916510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).