N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride

C24H30ClF2N3O2S — CID 44931498

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride (PubChem CID 44931498) has the molecular formula C24H30ClF2N3O2S and a molecular weight of 498.04 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
• PubChem CID: 44931498
• Molecular Formula: C24H30ClF2N3O2S
• Molecular Weight: 498.04 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
• SMILES: CCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
• InChI: InChI=1S/C24H29F2N3O2S.ClH/c1-4-5-6-14-31-19-10-8-17(9-11-19)23(30)29(13-7-12-28(2)3)24-27-22-20(26)15-18(25)16-21(22)32-24;/h8-11,15-16H,4-7,12-14H2,1-3H3;1H
• InChIKey: CBSFECIVUHKKMT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.04
LogP ≤ 5	6.16
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride (CID 44931498) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride is CCCCCOc1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?

The InChIKey is CBSFECIVUHKKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2S.ClH/c1-4-5-6-14-31-19-10-8-17(9-11-19)23(30)29(13-7-12-28(2)3)24-27-22-20(26)15-18(25)16-21(22)32-24;/h8-11,15-16H,4-7,12-14H2,1-3H3;1H.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride has a molecular weight of 498.04 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride is sourced from PubChem (CID 44931498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).