4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide

C25H21FN2O2S2 — CID 41086951

About 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide

4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 41086951) has the molecular formula C25H21FN2O2S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 41086951
• Molecular Formula: C25H21FN2O2S2
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.10
• IUPAC Name: 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: O=C(CCCSc1ccc(F)cc1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1
• InChI: InChI=1S/C25H21FN2O2S2/c26-19-10-14-22(15-11-19)31-16-4-7-24(29)28-25-27-23(17-32-25)18-8-12-21(13-9-18)30-20-5-2-1-3-6-20/h1-3,5-6,8-15,17H,4,7,16H2,(H,27,28,29)
• InChIKey: RRZBMDSPMKXKAL-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
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 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide (CID 41086951) is 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide is O=C(CCCSc1ccc(F)cc1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1.

What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is RRZBMDSPMKXKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S2/c26-19-10-14-22(15-11-19)31-16-4-7-24(29)28-25-27-23(17-32-25)18-8-12-21(13-9-18)30-20-5-2-1-3-6-20/h1-3,5-6,8-15,17H,4,7,16H2,(H,27,28,29).

What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide?

4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 464.59 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 41086951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).