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

C23H22F2N2O5S — CID 121414938

IUPAC4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide
SMILESCC(C(=O)CC(=O)NO)c1cc(F)c(CN2SC(c3ccccc3)C(=O)C(=O)C2C)cc1F
InChIInChI=1S/C23H22F2N2O5S/c1-12(19(28)10-20(29)26-32)16-9-17(24)15(8-18(16)25)11-27-13(2)21(30)22(31)23(33-27)14-6-4-3-5-7-14/h3-9,12-13,23,32H,10-11H2,1-2H3,(H,26,29)
InChIKeyVOZGMFNJFGQTII-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.26
Rot. Bonds7

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

4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide (PubChem CID 121414938) has the molecular formula C23H22F2N2O5S and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide
PubChem CID121414938
Molecular FormulaC23H22F2N2O5S
Molecular Weight476.50 g/mol
Exact Mass476.12
IUPAC Name4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide
SMILESCC(C(=O)CC(=O)NO)c1cc(F)c(CN2SC(c3ccccc3)C(=O)C(=O)C2C)cc1F
InChIInChI=1S/C23H22F2N2O5S/c1-12(19(28)10-20(29)26-32)16-9-17(24)15(8-18(16)25)11-27-13(2)21(30)22(31)23(33-27)14-6-4-3-5-7-14/h3-9,12-13,23,32H,10-11H2,1-2H3,(H,26,29)
InChIKeyVOZGMFNJFGQTII-UHFFFAOYSA-N
XLogP3.26
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9751873, Example 115
CID 118223101
(2R)-2-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)piperidin-1-yl]sulfonylamino]-N-hydroxyacetamide
CID 18727181
2-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)piperidin-1-yl]sulfonylamino]-N-hydroxyacetamide
CID 22615748
2-[4-(4-fluorophenyl)piperidin-1-yl]-N-hydroxy-2-phenylacetamide
CID 57779425
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N-hydroxy-2-phenylacetamide
CID 57779454
N-hydroxy-3-[4-fluorophenylpiperidin-1-ylsulphonyl]-2-benzylpropionamide
CID 86588788
(3R)-N-hydroxy-1,1-dioxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]thiazinane-3-carboxamide
CID 87971960
2-[[2-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-N-hydroxy-4-phenylpentanamide
CID 88101604
(2S,4R)-2-[[(2R)-2-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-N-hydroxy-4-phenylpentanamide
CID 88101606
(3R)-N-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]thiazinane-3-carboxamide
CID 91269185
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
CID 118227327
(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 118227341

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide?
The IUPAC name of 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide (CID 121414938) is 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide.
What is the SMILES notation for 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide?
The canonical SMILES for 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide is CC(C(=O)CC(=O)NO)c1cc(F)c(CN2SC(c3ccccc3)C(=O)C(=O)C2C)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide?
The InChIKey is VOZGMFNJFGQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O5S/c1-12(19(28)10-20(29)26-32)16-9-17(24)15(8-18(16)25)11-27-13(2)21(30)22(31)23(33-27)14-6-4-3-5-7-14/h3-9,12-13,23,32H,10-11H2,1-2H3,(H,26,29).
What are the key properties of 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide?
4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide has a molecular weight of 476.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide is sourced from PubChem (CID 121414938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).