4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide

C26H35N3O4S — CID 41346031

About 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide

4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41346031) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41346031
• Molecular Formula: C26H35N3O4S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.23
• IUPAC Name: 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3cc(OC)c(OC)cc3s2)cc1
• InChI: InChI=1S/C26H35N3O4S/c1-6-9-16-33-20-12-10-19(11-13-20)25(30)29(15-14-28(7-2)8-3)26-27-21-17-22(31-4)23(32-5)18-24(21)34-26/h10-13,17-18H,6-9,14-16H2,1-5H3
• InChIKey: DAAMLJCMJUKKKB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.48
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 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide (CID 41346031) is 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide is CCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3cc(OC)c(OC)cc3s2)cc1.

What is the InChIKey of 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is DAAMLJCMJUKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-6-9-16-33-20-12-10-19(11-13-20)25(30)29(15-14-28(7-2)8-3)26-27-21-17-22(31-4)23(32-5)18-24(21)34-26/h10-13,17-18H,6-9,14-16H2,1-5H3.

What are the key properties of 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide?

4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 485.65 g/mol, XLogP of 5.48, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41346031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).