4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide

C17H20FN3O5S — CID 86272497

IUPAC4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESCc1ccc(-c2cc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)no2)c(F)c1
InChIInChI=1S/C17H20FN3O5S/c1-11-2-3-13(14(18)8-11)15-9-12(21-26-15)10-19-17(16(22)20-23)4-6-27(24,25)7-5-17/h2-3,8-9,19,23H,4-7,10H2,1H3,(H,20,22)
InChIKeyRANVPUIVGPMODH-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.33
Rot. Bonds5

About 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide

4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (PubChem CID 86272497) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound Name4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
PubChem CID86272497
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Name4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESCc1ccc(-c2cc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)no2)c(F)c1
InChIInChI=1S/C17H20FN3O5S/c1-11-2-3-13(14(18)8-11)15-9-12(21-26-15)10-19-17(16(22)20-23)4-6-27(24,25)7-5-17/h2-3,8-9,19,23H,4-7,10H2,1H3,(H,20,22)
InChIKeyRANVPUIVGPMODH-UHFFFAOYSA-N
XLogP1.33
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (CID 86272497) is 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is Cc1ccc(-c2cc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)no2)c(F)c1.
What is the InChIKey of 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The InChIKey is RANVPUIVGPMODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-11-2-3-13(14(18)8-11)15-9-12(21-26-15)10-19-17(16(22)20-23)4-6-27(24,25)7-5-17/h2-3,8-9,19,23H,4-7,10H2,1H3,(H,20,22).
What are the key properties of 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 86272497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).