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

C16H19N5O2S — CID 97486353

IUPAC[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1ccc(N2C[C@@H]3CN(C(=O)c4cscn4)CCO[C@@H]3C2)nn1
InChIInChI=1S/C16H19N5O2S/c1-11-2-3-15(19-18-11)21-7-12-6-20(4-5-23-14(12)8-21)16(22)13-9-24-10-17-13/h2-3,9-10,12,14H,4-8H2,1H3/t12-,14+/m0/s1
InChIKeyXUVCXIFJVJGITE-GXTWGEPZSA-N
MW345.43 g/mol
LogP1.22
Rot. Bonds2

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

[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97486353) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97486353
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1ccc(N2C[C@@H]3CN(C(=O)c4cscn4)CCO[C@@H]3C2)nn1
InChIInChI=1S/C16H19N5O2S/c1-11-2-3-15(19-18-11)21-7-12-6-20(4-5-23-14(12)8-21)16(22)13-9-24-10-17-13/h2-3,9-10,12,14H,4-8H2,1H3/t12-,14+/m0/s1
InChIKeyXUVCXIFJVJGITE-GXTWGEPZSA-N
XLogP1.22
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (CID 97486353) is [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is Cc1ccc(N2C[C@@H]3CN(C(=O)c4cscn4)CCO[C@@H]3C2)nn1.
What is the InChIKey of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is XUVCXIFJVJGITE-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11-2-3-15(19-18-11)21-7-12-6-20(4-5-23-14(12)8-21)16(22)13-9-24-10-17-13/h2-3,9-10,12,14H,4-8H2,1H3/t12-,14+/m0/s1.
What are the key properties of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 345.43 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97486353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).