2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde

C11H14N2O2S — CID 79088238

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C11H14N2O2S/c14-6-9-4-12-11(16-9)10-5-13-3-1-2-8(13)7-15-10/h4,6,8,10H,1-3,5,7H2
InChIKeyXOFZICFCEBRNGN-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.49
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 79088238) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID79088238
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C11H14N2O2S/c14-6-9-4-12-11(16-9)10-5-13-3-1-2-8(13)7-15-10/h4,6,8,10H,1-3,5,7H2
InChIKeyXOFZICFCEBRNGN-UHFFFAOYSA-N
XLogP1.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde with MolForge

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Related Compounds

2-(Oxolan-2-yl)-1,3-thiazole-5-carbaldehyde
CID 65328372
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 79077679
3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79086195
2-(4-Methylmorpholin-2-yl)-1,3-thiazole-5-carbaldehyde
CID 79088330
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]ethanone
CID 79088428
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methanamine
CID 79089153
2-(4-Propylmorpholin-2-yl)-1,3-thiazole-5-carbaldehyde
CID 79657486
2-(4-Propan-2-ylmorpholin-2-yl)-1,3-thiazole-5-carbaldehyde
CID 79664972
2-(4-Ethylmorpholin-2-yl)-1,3-thiazole-5-carbaldehyde
CID 79669339
methyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carboxylate
CID 80572379
2-(5-Methyloxolan-2-yl)-1,3-thiazole-5-carbaldehyde
CID 82838101
(S)-2-(Tetrahydrofuran-2-yl)thiazole-5-carbaldehyde
CID 92669690

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde (CID 79088238) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(C2CN3CCCC3CO2)s1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is XOFZICFCEBRNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-6-9-4-12-11(16-9)10-5-13-3-1-2-8(13)7-15-10/h4,6,8,10H,1-3,5,7H2.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 238.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79088238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).