N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride

C25H31ClFN3O2S2 — CID 44937599

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (PubChem CID 44937599) has the molecular formula C25H31ClFN3O2S2 and a molecular weight of 524.13 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
• PubChem CID: 44937599
• Molecular Formula: C25H31ClFN3O2S2
• Molecular Weight: 524.13 g/mol
• Exact Mass: 523.15
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
• SMILES: Cc1ccc(SCCCC(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1.Cl
• InChI: InChI=1S/C25H30FN3O2S2.ClH/c1-19-5-8-21(9-6-19)32-17-2-4-24(30)29(12-3-11-28-13-15-31-16-14-28)25-27-22-10-7-20(26)18-23(22)33-25;/h5-10,18H,2-4,11-17H2,1H3;1H
• InChIKey: DXIQASRKWCOGEX-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.13
LogP ≤ 5	5.79
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 N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (CID 44937599) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is Cc1ccc(SCCCC(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1.Cl.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The InChIKey is DXIQASRKWCOGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S2.ClH/c1-19-5-8-21(9-6-19)32-17-2-4-24(30)29(12-3-11-28-13-15-31-16-14-28)25-27-22-10-7-20(26)18-23(22)33-25;/h5-10,18H,2-4,11-17H2,1H3;1H.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride has a molecular weight of 524.13 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is sourced from PubChem (CID 44937599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).