N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide

C16H20FN5O2S — CID 91394896

About N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide

N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (PubChem CID 91394896) has the molecular formula C16H20FN5O2S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.

Molecular Properties

• Compound Name: N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
• PubChem CID: 91394896
• Molecular Formula: C16H20FN5O2S
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.13
• IUPAC Name: N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
• SMILES: CCC(=S)NCC1CN(c2ccc(N3C=NNCC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C16H20FN5O2S/c1-2-15(25)18-8-12-9-22(16(23)24-12)11-3-4-14(13(17)7-11)21-6-5-19-20-10-21/h3-4,7,10,12,19H,2,5-6,8-9H2,1H3,(H,18,25)
• InChIKey: SGLBUSFLDBURCL-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?

The IUPAC name of N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide (CID 91394896) is N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide.

What is the SMILES notation for N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?

The canonical SMILES for N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is CCC(=S)NCC1CN(c2ccc(N3C=NNCC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?

The InChIKey is SGLBUSFLDBURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2S/c1-2-15(25)18-8-12-9-22(16(23)24-12)11-3-4-14(13(17)7-11)21-6-5-19-20-10-21/h3-4,7,10,12,19H,2,5-6,8-9H2,1H3,(H,18,25).

What are the key properties of N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide?

N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide has a molecular weight of 365.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide is sourced from PubChem (CID 91394896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).