3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C25H34ClN3O2S — CID 44925036

About 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925036) has the molecular formula C25H34ClN3O2S and a molecular weight of 476.09 g/mol. Its IUPAC name is 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925036
• Molecular Formula: C25H34ClN3O2S
• Molecular Weight: 476.09 g/mol
• Exact Mass: 475.21
• IUPAC Name: 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(C)cc3s2)c1.Cl
• InChI: InChI=1S/C25H33N3O2S.ClH/c1-5-8-16-30-21-11-9-10-20(18-21)24(29)28(15-14-27(6-2)7-3)25-26-22-13-12-19(4)17-23(22)31-25;/h9-13,17-18H,5-8,14-16H2,1-4H3;1H
• InChIKey: KFMOKHPOHYZFTJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.09
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925036) is 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3ccc(C)cc3s2)c1.Cl.

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

The InChIKey is KFMOKHPOHYZFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S.ClH/c1-5-8-16-30-21-11-9-10-20(18-21)24(29)28(15-14-27(6-2)7-3)25-26-22-13-12-19(4)17-23(22)31-25;/h9-13,17-18H,5-8,14-16H2,1-4H3;1H.

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

3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 476.09 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).