N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

C25H33N3O2S — CID 43959093

About N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (PubChem CID 43959093) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
• PubChem CID: 43959093
• Molecular Formula: C25H33N3O2S
• Molecular Weight: 439.63 g/mol
• Exact Mass: 439.23
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
• SMILES: CCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1
• InChI: InChI=1S/C25H33N3O2S/c1-6-7-8-15-30-21-11-9-20(10-12-21)24(29)28(14-13-27(4)5)25-26-22-17-18(2)16-19(3)23(22)31-25/h9-12,16-17H,6-8,13-15H2,1-5H3
• InChIKey: QNARDQIPWNQZFB-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 N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (CID 43959093) is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?

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

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide 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 N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 43959093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).