2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone

C22H22FNO2S — CID 59621361

IUPAC2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESC[C@H]1OCC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C22H22FNO2S/c1-15-18-14-27-21(13-20(25)16-7-3-2-4-8-16)24-22(18,11-12-26-15)17-9-5-6-10-19(17)23/h2-10,15,18H,11-14H2,1H3/t15-,18-,22-/m1/s1
InChIKeyGAMAKEARFIQTIJ-YBOAYWMSSA-N
MW383.49 g/mol
LogP4.86
Rot. Bonds4

About 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone

2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone (PubChem CID 59621361) has the molecular formula C22H22FNO2S and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID59621361
Molecular FormulaC22H22FNO2S
Molecular Weight383.49 g/mol
Exact Mass383.14
IUPAC Name2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESC[C@H]1OCC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C22H22FNO2S/c1-15-18-14-27-21(13-20(25)16-7-3-2-4-8-16)24-22(18,11-12-26-15)17-9-5-6-10-19(17)23/h2-10,15,18H,11-14H2,1H3/t15-,18-,22-/m1/s1
InChIKeyGAMAKEARFIQTIJ-YBOAYWMSSA-N
XLogP4.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone with MolForge

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Related Compounds

N-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]benzamide
CID 57827599
2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405990
2-[(4aR,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405997
2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406011
2-[(4aR,8aS)-8a-(5-bromo-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406049
2-[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406111
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406115
2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-hydroxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406134
2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621246
2-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621264
2-[(4aS,5R,7aS)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621313
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone
CID 59621324

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone (CID 59621361) is 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone is C[C@H]1OCC[C@]2(c3ccccc3F)N=C(CC(=O)c3ccccc3)SC[C@H]12.
What is the InChIKey of 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
The InChIKey is GAMAKEARFIQTIJ-YBOAYWMSSA-N. The full InChI is InChI=1S/C22H22FNO2S/c1-15-18-14-27-21(13-20(25)16-7-3-2-4-8-16)24-22(18,11-12-26-15)17-9-5-6-10-19(17)23/h2-10,15,18H,11-14H2,1H3/t15-,18-,22-/m1/s1.
What are the key properties of 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone?
2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone has a molecular weight of 383.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 59621361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).