4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide

C23H26F2N2O5S — CID 121432557

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide
SMILESCC(C(=O)CC(=O)NO)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H26F2N2O5S/c1-14-8-9-22(16-6-4-3-5-7-16)33(31,32)27(14)13-17-10-20(25)18(11-19(17)24)15(2)21(28)12-23(29)26-30/h3-7,10-11,14-15,22,30H,8-9,12-13H2,1-2H3,(H,26,29)/t14-,15?,22+/m0/s1
InChIKeyKNFHRUDEOIATEW-FFMZCZALSA-N
MW480.53 g/mol
LogP3.59
Rot. Bonds7

About 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide (PubChem CID 121432557) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide
PubChem CID121432557
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide
SMILESCC(C(=O)CC(=O)NO)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H26F2N2O5S/c1-14-8-9-22(16-6-4-3-5-7-16)33(31,32)27(14)13-17-10-20(25)18(11-19(17)24)15(2)21(28)12-23(29)26-30/h3-7,10-11,14-15,22,30H,8-9,12-13H2,1-2H3,(H,26,29)/t14-,15?,22+/m0/s1
InChIKeyKNFHRUDEOIATEW-FFMZCZALSA-N
XLogP3.59
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide with MolForge

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Related Compounds

(3R)-2-{[4-(4-tert-butylphenyl)phenyl]methyl}-N-hydroxy-1,1-dioxo-1$l^{6},2-thiazinane-3-carboxamide
CID 11441438
N-hydroxy-2-[4-[[propan-2-yl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]acetamide
CID 155155612
US9751873, Example 143
CID 118223050
US9751873, Example 115
CID 118223101
US9751873, Example 130
CID 118223131
2-[4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]acetamide
CID 90656079
US10059668, Example 46
CID 129098141
US10059668, Example 47
CID 129098169
N-hydroxy-4-(2-((4-(((2-phenylcyclopropyl)amino)methyl)piperidin-1-yl)sulfonyl)ethyl)benzamide TFA Salt
CID 132117260
N-hydroxy-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]sulfamoyl]piperidin-1-yl]methyl]benzamide
CID 178316382
2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide
CID 22341252
3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonyl-N-hydroxy-4-phenylbutanamide
CID 9953916

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide (CID 121432557) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide is CC(C(=O)CC(=O)NO)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide?
The InChIKey is KNFHRUDEOIATEW-FFMZCZALSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-14-8-9-22(16-6-4-3-5-7-16)33(31,32)27(14)13-17-10-20(25)18(11-19(17)24)15(2)21(28)12-23(29)26-30/h3-7,10-11,14-15,22,30H,8-9,12-13H2,1-2H3,(H,26,29)/t14-,15?,22+/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide has a molecular weight of 480.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide is sourced from PubChem (CID 121432557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).