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

C22H28ClN3O4S — CID 54659697

IUPAC2-[(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
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O4S/c23-16-3-1-15(2-4-16)10-25-21(28)9-18-5-6-19-20(30-18)14-29-13-17(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,17-20,27H,5-6,9-14H2,(H,25,28)/t17-,18+,19+,20-/m1/s1
InChIKeyVGHPQXJRMURGME-FUMNGEBKSA-N
MW466.00 g/mol
LogP2.61
Rot. Bonds6

About 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

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 (PubChem CID 54659697) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54659697
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name2-[(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
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O4S/c23-16-3-1-15(2-4-16)10-25-21(28)9-18-5-6-19-20(30-18)14-29-13-17(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,17-20,27H,5-6,9-14H2,(H,25,28)/t17-,18+,19+,20-/m1/s1
InChIKeyVGHPQXJRMURGME-FUMNGEBKSA-N
XLogP2.61
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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,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-[(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-[(2-fluorophenyl)methyl]acetamide
CID 54659231
2-[(3S,6aS,8S,10aS)-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-(1,3-thiazol-2-yl)acetamide
CID 54659209
2-[(3S,6aR,8R,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-[(3-fluorophenyl)methyl]acetamide
CID 54658779
2-[(3R,6aS,8R,10aS)-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 54660358
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
2-[(3R,6aR,8R,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 54660359
2-[(3R,6aS,8R,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54658068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2nccs2)O1)NCc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is VGHPQXJRMURGME-FUMNGEBKSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c23-16-3-1-15(2-4-16)10-25-21(28)9-18-5-6-19-20(30-18)14-29-13-17(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,17-20,27H,5-6,9-14H2,(H,25,28)/t17-,18+,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.00 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54659697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).