3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C26H35N3O3S — CID 43960307

About 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43960307) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43960307
• Molecular Formula: C26H35N3O3S
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.24
• IUPAC Name: 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(OC)ccc(C)c3s2)c1
• InChI: InChI=1S/C26H35N3O3S/c1-6-9-17-32-21-12-10-11-20(18-21)25(30)29(16-15-28(7-2)8-3)26-27-23-22(31-5)14-13-19(4)24(23)33-26/h10-14,18H,6-9,15-17H2,1-5H3
• InChIKey: IBBKCPSJUCAALV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43960307) is 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)N(CCN(CC)CC)c2nc3c(OC)ccc(C)c3s2)c1.

What is the InChIKey of 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is IBBKCPSJUCAALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-6-9-17-32-21-12-10-11-20(18-21)25(30)29(16-15-28(7-2)8-3)26-27-23-22(31-5)14-13-19(4)24(23)33-26/h10-14,18H,6-9,15-17H2,1-5H3.

What are the key properties of 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 469.65 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43960307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).