N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride

C28H38ClN3O5S — CID 44936518

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride (PubChem CID 44936518) has the molecular formula C28H38ClN3O5S and a molecular weight of 564.15 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride
• PubChem CID: 44936518
• Molecular Formula: C28H38ClN3O5S
• Molecular Weight: 564.15 g/mol
• Exact Mass: 563.22
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride
• SMILES: CCCCCOc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl
• InChI: InChI=1S/C28H37N3O5S.ClH/c1-4-5-6-18-36-22-10-8-21(9-11-22)27(32)31(15-7-14-30-16-19-35-20-17-30)28-29-25-23(33-2)12-13-24(34-3)26(25)37-28;/h8-13H,4-7,14-20H2,1-3H3;1H
• InChIKey: MHGUADZMMAFWKA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 73.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.15
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride (CID 44936518) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride is CCCCCOc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(OC)c3s2)cc1.Cl.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride?

The InChIKey is MHGUADZMMAFWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S.ClH/c1-4-5-6-18-36-22-10-8-21(9-11-22)27(32)31(15-7-14-30-16-19-35-20-17-30)28-29-25-23(33-2)12-13-24(34-3)26(25)37-28;/h8-13H,4-7,14-20H2,1-3H3;1H.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride has a molecular weight of 564.15 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pentoxybenzamide;hydrochloride is sourced from PubChem (CID 44936518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).