2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide

C16H18FN5O3S — CID 166855179

About 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide

2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 166855179) has the molecular formula C16H18FN5O3S and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 166855179
• Molecular Formula: C16H18FN5O3S
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.11
• IUPAC Name: 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
• SMILES: CNC(=O)CSc1nonc1/C(=N/C1CCCc2ccc(F)cc21)NO
• InChI: InChI=1S/C16H18FN5O3S/c1-18-13(23)8-26-16-14(21-25-22-16)15(20-24)19-12-4-2-3-9-5-6-10(17)7-11(9)12/h5-7,12,24H,2-4,8H2,1H3,(H,18,23)(H,19,20)
• InChIKey: XYBMSGJKNOKBBU-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 112.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	1.85
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'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide (CID 166855179) is 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide.

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

The canonical SMILES for 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nonc1/C(=N/C1CCCc2ccc(F)cc21)NO.

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

The InChIKey is XYBMSGJKNOKBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3S/c1-18-13(23)8-26-16-14(21-25-22-16)15(20-24)19-12-4-2-3-9-5-6-10(17)7-11(9)12/h5-7,12,24H,2-4,8H2,1H3,(H,18,23)(H,19,20).

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

2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 379.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[N'-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 166855179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).