3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

C25H33N3O2S — CID 43964148

About 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide

3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964148) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964148
• Molecular Formula: C25H33N3O2S
• Molecular Weight: 439.63 g/mol
• Exact Mass: 439.23
• IUPAC Name: 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)c1
• InChI: InChI=1S/C25H33N3O2S/c1-6-7-16-30-21-11-8-10-20(17-21)24(29)28(15-9-14-27(4)5)25-26-23-19(3)18(2)12-13-22(23)31-25/h8,10-13,17H,6-7,9,14-16H2,1-5H3
• InChIKey: OCRHVIMCHZQKCE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.63
LogP ≤ 5	5.69
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-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43964148) is 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1cccc(C(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)c1.

What is the InChIKey of 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is OCRHVIMCHZQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-6-7-16-30-21-11-8-10-20(17-21)24(29)28(15-9-14-27(4)5)25-26-23-19(3)18(2)12-13-22(23)31-25/h8,10-13,17H,6-7,9,14-16H2,1-5H3.

What are the key properties of 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide?

3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 439.63 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).