2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide

C19H26F2N2O5S — CID 118232575

IUPAC2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C19H26F2N2O5S/c1-13-3-2-8-29(25,26)23(13)11-14-9-17(21)15(10-16(14)20)19(28-12-18(22)24)4-6-27-7-5-19/h9-10,13H,2-8,11-12H2,1H3,(H2,22,24)/t13-/m0/s1
InChIKeyLBNJJLCIBUZEAN-ZDUSSCGKSA-N
MW432.49 g/mol
LogP1.79
Rot. Bonds6

About 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide

2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide (PubChem CID 118232575) has the molecular formula C19H26F2N2O5S and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide.

Molecular Properties

Compound Name2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
PubChem CID118232575
Molecular FormulaC19H26F2N2O5S
Molecular Weight432.49 g/mol
Exact Mass432.15
IUPAC Name2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C19H26F2N2O5S/c1-13-3-2-8-29(25,26)23(13)11-14-9-17(21)15(10-16(14)20)19(28-12-18(22)24)4-6-27-7-5-19/h9-10,13H,2-8,11-12H2,1H3,(H2,22,24)/t13-/m0/s1
InChIKeyLBNJJLCIBUZEAN-ZDUSSCGKSA-N
XLogP1.79
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9751873, Example 125
CID 118222923
US9751873, Example 124
CID 118222975
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-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
CID 118222924
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-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
CID 118227387
2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid
CID 118232460
(3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118232471
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-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid
CID 118232709
2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
CID 118232724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?
The IUPAC name of 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide (CID 118232575) is 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide.
What is the SMILES notation for 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?
The canonical SMILES for 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)CCOCC2)cc1F.
What is the InChIKey of 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?
The InChIKey is LBNJJLCIBUZEAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26F2N2O5S/c1-13-3-2-8-29(25,26)23(13)11-14-9-17(21)15(10-16(14)20)19(28-12-18(22)24)4-6-27-7-5-19/h9-10,13H,2-8,11-12H2,1H3,(H2,22,24)/t13-/m0/s1.
What are the key properties of 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide?
2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide has a molecular weight of 432.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide is sourced from PubChem (CID 118232575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).