2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide

C14H14FN5O3S — CID 137297481

About 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 137297481) has the molecular formula C14H14FN5O3S and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 137297481
• Molecular Formula: C14H14FN5O3S
• Molecular Weight: 351.36 g/mol
• Exact Mass: 351.08
• IUPAC Name: 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
• SMILES: CNC(=O)CSc1nonc1/C(=N/C1Cc2ccc(F)cc21)NO
• InChI: InChI=1S/C14H14FN5O3S/c1-16-11(21)6-24-14-12(19-23-20-14)13(18-22)17-10-4-7-2-3-8(15)5-9(7)10/h2-3,5,10,22H,4,6H2,1H3,(H,16,21)(H,17,18)
• InChIKey: GJCNXPFYQBVKFJ-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 112.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.36
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide (CID 137297481) is 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide.

What is the SMILES notation for 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?

The canonical SMILES for 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nonc1/C(=N/C1Cc2ccc(F)cc21)NO.

What is the InChIKey of 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?

The InChIKey is GJCNXPFYQBVKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O3S/c1-16-11(21)6-24-14-12(19-23-20-14)13(18-22)17-10-4-7-2-3-8(15)5-9(7)10/h2-3,5,10,22H,4,6H2,1H3,(H,16,21)(H,17,18).

What are the key properties of 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?

2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 351.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 137297481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).