2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide

C22H27F2N3O3S — CID 121432460

IUPAC2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)C(=O)NN)cc1F
InChIInChI=1S/C22H27F2N3O3S/c1-14-9-10-20(15-7-5-4-6-8-15)31(29,30)27(14)13-16-11-19(24)17(12-18(16)23)22(2,3)21(28)26-25/h4-8,11-12,14,20H,9-10,13,25H2,1-3H3,(H,26,28)/t14-,20?/m0/s1
InChIKeyKLGYJYIFXGKAOF-PVCZSOGJSA-N
MW451.54 g/mol
LogP3.29
Rot. Bonds5

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

2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide (PubChem CID 121432460) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
PubChem CID121432460
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)C(=O)NN)cc1F
InChIInChI=1S/C22H27F2N3O3S/c1-14-9-10-20(15-7-5-4-6-8-15)31(29,30)27(14)13-16-11-19(24)17(12-18(16)23)22(2,3)21(28)26-25/h4-8,11-12,14,20H,9-10,13,25H2,1-3H3,(H,26,28)/t14-,20?/m0/s1
InChIKeyKLGYJYIFXGKAOF-PVCZSOGJSA-N
XLogP3.29
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US9751873, Example 115
CID 118223101
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581179
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076554
3-fluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 11179250
N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 11213523
2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 11224732
2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 11247581
2,6-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 11407934
2,5-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 11408332
2,6-difluoro-N-[[4-(3-fluorophenyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
CID 57435224
N-[2-[4-(2,4-difluorophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
CID 59185732
N-[3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
CID 67105441

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide (CID 121432460) is 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)C(=O)NN)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide?
The InChIKey is KLGYJYIFXGKAOF-PVCZSOGJSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-14-9-10-20(15-7-5-4-6-8-15)31(29,30)27(14)13-16-11-19(24)17(12-18(16)23)22(2,3)21(28)26-25/h4-8,11-12,14,20H,9-10,13,25H2,1-3H3,(H,26,28)/t14-,20?/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide?
2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide has a molecular weight of 451.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide is sourced from PubChem (CID 121432460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).