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

C22H29N3O4S — CID 54660394

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-benzylacetamide

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 (PubChem CID 54660394) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 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-benzylacetamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54660394
• Molecular Formula: C22H29N3O4S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.19
• IUPAC Name: 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
• SMILES: O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1
• InChI: InChI=1S/C22H29N3O4S/c26-17-12-25(13-22-23-8-9-30-22)19-7-6-18(29-20(19)15-28-14-17)10-21(27)24-11-16-4-2-1-3-5-16/h1-5,8-9,17-20,26H,6-7,10-15H2,(H,24,27)/t17-,18+,19+,20-/m0/s1
• InChIKey: VMWRAPYRMBAHKO-NMLBUPMWSA-N
• XLogP: 1.96
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-benzylacetamide?

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-benzylacetamide (CID 54660394) 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-benzylacetamide.

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-benzylacetamide?

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-benzylacetamide is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2nccs2)O1)NCc1ccccc1.

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-benzylacetamide?

The InChIKey is VMWRAPYRMBAHKO-NMLBUPMWSA-N. The full InChI is InChI=1S/C22H29N3O4S/c26-17-12-25(13-22-23-8-9-30-22)19-7-6-18(29-20(19)15-28-14-17)10-21(27)24-11-16-4-2-1-3-5-16/h1-5,8-9,17-20,26H,6-7,10-15H2,(H,24,27)/t17-,18+,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-benzylacetamide?

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 has a molecular weight of 431.56 g/mol, XLogP of 1.96, 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-benzylacetamide is sourced from PubChem (CID 54660394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).