1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone

C13H19N3O2S — CID 97487149

IUPAC1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1
InChIInChI=1S/C13H19N3O2S/c1-10(17)16-3-4-18-12-8-15(6-11(12)7-16)9-13-14-2-5-19-13/h2,5,11-12H,3-4,6-9H2,1H3/t11-,12-/m1/s1
InChIKeyQFBSPYSBBNTJBM-VXGBXAGGSA-N
MW281.38 g/mol
LogP0.82
Rot. Bonds2

About 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone

1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone (PubChem CID 97487149) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
PubChem CID97487149
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1
InChIInChI=1S/C13H19N3O2S/c1-10(17)16-3-4-18-12-8-15(6-11(12)7-16)9-13-14-2-5-19-13/h2,5,11-12H,3-4,6-9H2,1H3/t11-,12-/m1/s1
InChIKeyQFBSPYSBBNTJBM-VXGBXAGGSA-N
XLogP0.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The IUPAC name of 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone (CID 97487149) is 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The canonical SMILES for 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone is CC(=O)N1CCO[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.
What is the InChIKey of 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The InChIKey is QFBSPYSBBNTJBM-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(17)16-3-4-18-12-8-15(6-11(12)7-16)9-13-14-2-5-19-13/h2,5,11-12H,3-4,6-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone has a molecular weight of 281.38 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aS)-7-(1,3-thiazol-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone is sourced from PubChem (CID 97487149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).