2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide

C20H29FN2O5S — CID 118232634

IUPAC2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide
SMILESCC(OC1(c2ccc(CN3[C@@H](C)CCCS3(=O)=O)c(F)c2)CCOCC1)C(N)=O
InChIInChI=1S/C20H29FN2O5S/c1-14-4-3-11-29(25,26)23(14)13-16-5-6-17(12-18(16)21)20(7-9-27-10-8-20)28-15(2)19(22)24/h5-6,12,14-15H,3-4,7-11,13H2,1-2H3,(H2,22,24)/t14-,15?/m0/s1
InChIKeyJQSBBNHIPIITOB-MLCCFXAWSA-N
MW428.53 g/mol
LogP2.04
Rot. Bonds6

About 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide

2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide (PubChem CID 118232634) has the molecular formula C20H29FN2O5S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide
PubChem CID118232634
Molecular FormulaC20H29FN2O5S
Molecular Weight428.53 g/mol
Exact Mass428.18
IUPAC Name2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide
SMILESCC(OC1(c2ccc(CN3[C@@H](C)CCCS3(=O)=O)c(F)c2)CCOCC1)C(N)=O
InChIInChI=1S/C20H29FN2O5S/c1-14-4-3-11-29(25,26)23(14)13-16-5-6-17(12-18(16)21)20(7-9-27-10-8-20)28-15(2)19(22)24/h5-6,12,14-15H,3-4,7-11,13H2,1-2H3,(H2,22,24)/t14-,15?/m0/s1
InChIKeyJQSBBNHIPIITOB-MLCCFXAWSA-N
XLogP2.04
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-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-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
CID 118232575
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-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidin-4-yl]oxyacetamide
CID 118232725
2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
CID 118232786

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide?
The IUPAC name of 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide (CID 118232634) is 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide.
What is the SMILES notation for 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide?
The canonical SMILES for 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide is CC(OC1(c2ccc(CN3[C@@H](C)CCCS3(=O)=O)c(F)c2)CCOCC1)C(N)=O.
What is the InChIKey of 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide?
The InChIKey is JQSBBNHIPIITOB-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H29FN2O5S/c1-14-4-3-11-29(25,26)23(14)13-16-5-6-17(12-18(16)21)20(7-9-27-10-8-20)28-15(2)19(22)24/h5-6,12,14-15H,3-4,7-11,13H2,1-2H3,(H2,22,24)/t14-,15?/m0/s1.
What are the key properties of 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide?
2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide has a molecular weight of 428.53 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxypropanamide is sourced from PubChem (CID 118232634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).