2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide

C22H28FN3O4S — CID 54659231

IUPAC2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1F
InChIInChI=1S/C22H28FN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17+,19+,20-/m0/s1
InChIKeyFXMWNYSQGNRSJG-CUDHKJQZSA-N
MW449.55 g/mol
LogP2.10
Rot. Bonds6

About 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 54659231) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID54659231
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1F
InChIInChI=1S/C22H28FN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17+,19+,20-/m0/s1
InChIKeyFXMWNYSQGNRSJG-CUDHKJQZSA-N
XLogP2.10
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54657687
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide
CID 54660394
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 54659549
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 54659550
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 54659697
2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54660044
2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658615
2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
CID 54657831
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone
CID 54657822
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54658837
2-[(3R,6aR,8S,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660364
2-[(3S,6aR,8S,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54660357

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 54659231) is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1F.
What is the InChIKey of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is FXMWNYSQGNRSJG-CUDHKJQZSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17+,19+,20-/m0/s1.
What are the key properties of 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 54659231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).