N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide

C16H18F3N5O4S2 — CID 160519919

About N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide

N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 160519919) has the molecular formula C16H18F3N5O4S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 160519919
• Molecular Formula: C16H18F3N5O4S2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.08
• IUPAC Name: N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
• SMILES: [H]N=S(C)(=O)CC(=O)CCCSc1nonc1/C(=N/c1ccc(F)c(C(F)F)c1)NO
• InChI: InChI=1S/C16H18F3N5O4S2/c1-30(20,27)8-10(25)3-2-6-29-16-13(23-28-24-16)15(22-26)21-9-4-5-12(17)11(7-9)14(18)19/h4-5,7,14,20,26H,2-3,6,8H2,1H3,(H,21,22)
• InChIKey: QUDFYVSEIWUXLA-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 141.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide (CID 160519919) is N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)CC(=O)CCCSc1nonc1/C(=N/c1ccc(F)c(C(F)F)c1)NO.

What is the InChIKey of N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is QUDFYVSEIWUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O4S2/c1-30(20,27)8-10(25)3-2-6-29-16-13(23-28-24-16)15(22-26)21-9-4-5-12(17)11(7-9)14(18)19/h4-5,7,14,20,26H,2-3,6,8H2,1H3,(H,21,22).

What are the key properties of N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?

N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 465.48 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(difluoromethyl)-4-fluorophenyl]-N-hydroxy-4-[5-(methylsulfonimidoyl)-4-oxopentyl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 160519919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).