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

C26H32FN3O2S2 — CID 29151496

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 29151496) has the molecular formula C26H32FN3O2S2 and a molecular weight of 501.69 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
• PubChem CID: 29151496
• Molecular Formula: C26H32FN3O2S2
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
• SMILES: Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(F)cc3)nc12
• InChI: InChI=1S/C26H32FN3O2S2/c1-19-6-7-20(2)25-24(19)28-26(34-25)30(13-4-12-29-14-16-32-17-15-29)23(31)5-3-18-33-22-10-8-21(27)9-11-22/h6-11H,3-5,12-18H2,1-2H3
• InChIKey: YAQCGQDTGCBLCX-UHFFFAOYSA-N
• XLogP: 5.68
• 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	501.69
LogP ≤ 5	5.68
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-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide (CID 29151496) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide.

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

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide is Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(F)cc3)nc12.

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

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

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 501.69 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 29151496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).