2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide

C23H27F2N3O5S — CID 121432514

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(OC2COC2)C(=O)NN)cc1F
InChIInChI=1S/C23H27F2N3O5S/c1-14-7-8-21(15-5-3-2-4-6-15)34(30,31)28(14)11-16-9-20(25)18(10-19(16)24)22(23(29)27-26)33-17-12-32-13-17/h2-6,9-10,14,17,21-22H,7-8,11-13,26H2,1H3,(H,27,29)/t14-,21+,22?/m0/s1
InChIKeyIXHKSXUAENPREJ-IQNPRAAXSA-N
MW495.55 g/mol
LogP2.47
Rot. Bonds7

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide (PubChem CID 121432514) has the molecular formula C23H27F2N3O5S and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide
PubChem CID121432514
Molecular FormulaC23H27F2N3O5S
Molecular Weight495.55 g/mol
Exact Mass495.16
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(OC2COC2)C(=O)NN)cc1F
InChIInChI=1S/C23H27F2N3O5S/c1-14-7-8-21(15-5-3-2-4-6-15)34(30,31)28(14)11-16-9-20(25)18(10-19(16)24)22(23(29)27-26)33-17-12-32-13-17/h2-6,9-10,14,17,21-22H,7-8,11-13,26H2,1H3,(H,27,29)/t14-,21+,22?/m0/s1
InChIKeyIXHKSXUAENPREJ-IQNPRAAXSA-N
XLogP2.47
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide with MolForge

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Related Compounds

US9751873, Example 125
CID 118222923
2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide
CID 91824137
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
CID 118227331
2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
CID 118232472
2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide
CID 118232634
[2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate
CID 121432478
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetate
CID 121432512
2-[3-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]oxyacetamide
CID 123868765
2-[4-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxyacetamide
CID 123881046
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetamide
CID 124188802
(2S)-2-(cyclopropylmethoxy)-2-[2-fluoro-5-methyl-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetamide
CID 124188845
methyl 2-[4-[[(3S,6R)-6-cyclohexa-1,5-dien-1-yl-3-methyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]-2-(oxetan-3-yloxy)acetate
CID 124188861

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide (CID 121432514) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(OC2COC2)C(=O)NN)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide?
The InChIKey is IXHKSXUAENPREJ-IQNPRAAXSA-N. The full InChI is InChI=1S/C23H27F2N3O5S/c1-14-7-8-21(15-5-3-2-4-6-15)34(30,31)28(14)11-16-9-20(25)18(10-19(16)24)22(23(29)27-26)33-17-12-32-13-17/h2-6,9-10,14,17,21-22H,7-8,11-13,26H2,1H3,(H,27,29)/t14-,21+,22?/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide has a molecular weight of 495.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yloxy)acetohydrazide is sourced from PubChem (CID 121432514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).