3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

C25H34ClN3O4S — CID 44894524

About 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 44894524) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• PubChem CID: 44894524
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• SMILES: CCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(OC)c(OC)cc3s2)c1.Cl
• InChI: InChI=1S/C25H33N3O4S.ClH/c1-6-7-14-32-19-11-8-10-18(15-19)24(29)28(13-9-12-27(2)3)25-26-20-16-21(30-4)22(31-5)17-23(20)33-25;/h8,10-11,15-17H,6-7,9,12-14H2,1-5H3;1H
• InChIKey: WUSHKJTXAOFWMR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The IUPAC name of 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 44894524) is 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

What is the SMILES notation for 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The canonical SMILES for 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is CCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3cc(OC)c(OC)cc3s2)c1.Cl.

What is the InChIKey of 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The InChIKey is WUSHKJTXAOFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S.ClH/c1-6-7-14-32-19-11-8-10-18(15-19)24(29)28(13-9-12-27(2)3)25-26-20-16-21(30-4)22(31-5)17-23(20)33-25;/h8,10-11,15-17H,6-7,9,12-14H2,1-5H3;1H.

What are the key properties of 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 508.08 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 44894524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).