N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride

C26H33ClFN3O2S2 — CID 44937800

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (PubChem CID 44937800) has the molecular formula C26H33ClFN3O2S2 and a molecular weight of 538.15 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
• PubChem CID: 44937800
• Molecular Formula: C26H33ClFN3O2S2
• Molecular Weight: 538.15 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
• SMILES: Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(F)cc3)nc2c1.Cl
• InChI: InChI=1S/C26H32FN3O2S2.ClH/c1-19-17-20(2)25-23(18-19)28-26(34-25)30(11-4-10-29-12-14-32-15-13-29)24(31)5-3-16-33-22-8-6-21(27)7-9-22;/h6-9,17-18H,3-5,10-16H2,1-2H3;1H
• InChIKey: GEJHTUTXPNDFAB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.15
LogP ≤ 5	6.10
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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (CID 44937800) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is Cc1cc(C)c2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(F)cc3)nc2c1.Cl.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

The InChIKey is GEJHTUTXPNDFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2S2.ClH/c1-19-17-20(2)25-23(18-19)28-26(34-25)30(11-4-10-29-12-14-32-15-13-29)24(31)5-3-16-33-22-8-6-21(27)7-9-22;/h6-9,17-18H,3-5,10-16H2,1-2H3;1H.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride has a molecular weight of 538.15 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is sourced from PubChem (CID 44937800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).