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

C17H20FN3O6S — CID 86272498

IUPAC4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESCOc1cc(-c2cc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)no2)ccc1F
InChIInChI=1S/C17H20FN3O6S/c1-26-15-8-11(2-3-13(15)18)14-9-12(21-27-14)10-19-17(16(22)20-23)4-6-28(24,25)7-5-17/h2-3,8-9,19,23H,4-7,10H2,1H3,(H,20,22)
InChIKeyCMBNKKTVJHVZDE-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.03
Rot. Bonds6

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

4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (PubChem CID 86272498) has the molecular formula C17H20FN3O6S and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound Name4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
PubChem CID86272498
Molecular FormulaC17H20FN3O6S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESCOc1cc(-c2cc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)no2)ccc1F
InChIInChI=1S/C17H20FN3O6S/c1-26-15-8-11(2-3-13(15)18)14-9-12(21-27-14)10-19-17(16(22)20-23)4-6-28(24,25)7-5-17/h2-3,8-9,19,23H,4-7,10H2,1H3,(H,20,22)
InChIKeyCMBNKKTVJHVZDE-UHFFFAOYSA-N
XLogP1.03
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide with MolForge

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Related Compounds

N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-fluorobenzamide
CID 16867253
1-(4-fluoro-3-methoxyphenyl)-3-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]urea
CID 72939283
2-(4-chlorophenoxy)-N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 16867291
N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504125
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 16879383
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]cyclopentanecarboxamide
CID 16867224
N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504048
2-(4-chlorophenoxy)-N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-methylpropanamide
CID 16867294
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 16866743
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3238946
4-tert-butyl-N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867237
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 16879379

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (CID 86272498) is 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is COc1cc(-c2cc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)no2)ccc1F.
What is the InChIKey of 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The InChIKey is CMBNKKTVJHVZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O6S/c1-26-15-8-11(2-3-13(15)18)14-9-12(21-27-14)10-19-17(16(22)20-23)4-6-28(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-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 86272498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).