N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride

C23H27ClF3N3OS2 — CID 44937756

About N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride (PubChem CID 44937756) has the molecular formula C23H27ClF3N3OS2 and a molecular weight of 518.07 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
• PubChem CID: 44937756
• Molecular Formula: C23H27ClF3N3OS2
• Molecular Weight: 518.07 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2c(F)cc(F)cc2s1.Cl
• InChI: InChI=1S/C23H26F3N3OS2.ClH/c1-3-28(4-2)11-12-29(23-27-22-19(26)14-17(25)15-20(22)32-23)21(30)6-5-13-31-18-9-7-16(24)8-10-18;/h7-10,14-15H,3-6,11-13H2,1-2H3;1H
• InChIKey: FVVFLJAKGRSHPT-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.07
LogP ≤ 5	6.38
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-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride (CID 44937756) is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride is CCN(CC)CCN(C(=O)CCCSc1ccc(F)cc1)c1nc2c(F)cc(F)cc2s1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?

The InChIKey is FVVFLJAKGRSHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3OS2.ClH/c1-3-28(4-2)11-12-29(23-27-22-19(26)14-17(25)15-20(22)32-23)21(30)6-5-13-31-18-9-7-16(24)8-10-18;/h7-10,14-15H,3-6,11-13H2,1-2H3;1H.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride?

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride has a molecular weight of 518.07 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).