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

C26H35N3O2S — CID 43960187

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

3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43960187) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43960187
• Molecular Formula: C26H35N3O2S
• Molecular Weight: 453.65 g/mol
• Exact Mass: 453.24
• IUPAC Name: 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1
• InChI: InChI=1S/C26H35N3O2S/c1-6-9-15-31-22-12-10-11-21(18-22)25(30)29(14-13-28(7-2)8-3)26-27-24-20(5)16-19(4)17-23(24)32-26/h10-12,16-18H,6-9,13-15H2,1-5H3
• InChIKey: KWWXXKJSSRFAFN-UHFFFAOYSA-N
• XLogP: 6.08
• 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	453.65
LogP ≤ 5	6.08
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43960187) is 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(C)cc(C)cc3s2)c1.

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

The InChIKey is KWWXXKJSSRFAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-6-9-15-31-22-12-10-11-21(18-22)25(30)29(14-13-28(7-2)8-3)26-27-24-20(5)16-19(4)17-23(24)32-26/h10-12,16-18H,6-9,13-15H2,1-5H3.

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

3-butoxy-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 453.65 g/mol, XLogP of 6.08, 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-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43960187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).