3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C28H38ClN3O6S — CID 44935355

About 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44935355) has the molecular formula C28H38ClN3O6S and a molecular weight of 580.15 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• PubChem CID: 44935355
• Molecular Formula: C28H38ClN3O6S
• Molecular Weight: 580.15 g/mol
• Exact Mass: 579.22
• IUPAC Name: 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
• SMILES: CCOc1cc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(OC)cc3s2)cc(OCC)c1OCC.Cl
• InChI: InChI=1S/C28H37N3O6S.ClH/c1-5-35-23-17-20(18-24(36-6-2)26(23)37-7-3)27(32)31(12-8-11-30-13-15-34-16-14-30)28-29-22-10-9-21(33-4)19-25(22)38-28;/h9-10,17-19H,5-8,11-16H2,1-4H3;1H
• InChIKey: SGTBJCXKVFIETG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 82.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.15
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44935355) is 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

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

The canonical SMILES for 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is CCOc1cc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(OC)cc3s2)cc(OCC)c1OCC.Cl.

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

The InChIKey is SGTBJCXKVFIETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6S.ClH/c1-5-35-23-17-20(18-24(36-6-2)26(23)37-7-3)27(32)31(12-8-11-30-13-15-34-16-14-30)28-29-22-10-9-21(33-4)19-25(22)38-28;/h9-10,17-19H,5-8,11-16H2,1-4H3;1H.

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

3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 580.15 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44935355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).