N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

C25H24FN3OS2 — CID 41319131

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41319131) has the molecular formula C25H24FN3OS2 and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41319131
• Molecular Formula: C25H24FN3OS2
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.13
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)CCCSc3ccc(F)cc3)sc2c1
• InChI: InChI=1S/C25H24FN3OS2/c1-17-13-18(2)24-22(14-17)32-25(28-24)29(16-19-5-3-11-27-15-19)23(30)6-4-12-31-21-9-7-20(26)8-10-21/h3,5,7-11,13-15H,4,6,12,16H2,1-2H3
• InChIKey: HUWDFGZMGGXNKU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	6.55
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-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 41319131) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)CCCSc3ccc(F)cc3)sc2c1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is HUWDFGZMGGXNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3OS2/c1-17-13-18(2)24-22(14-17)32-25(28-24)29(16-19-5-3-11-27-15-19)23(30)6-4-12-31-21-9-7-20(26)8-10-21/h3,5,7-11,13-15H,4,6,12,16H2,1-2H3.

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 465.62 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41319131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).