[(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone

C13H19N3O2S — CID 125212583

IUPAC[(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)c3cscn3)CCN2C1
InChIInChI=1S/C13H19N3O2S/c1-2-18-11-5-10-6-16(4-3-15(10)7-11)13(17)12-8-19-9-14-12/h8-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyAQGOYKZYLWICOO-GHMZBOCLSA-N
MW281.38 g/mol
LogP1.08
Rot. Bonds3

About [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone

[(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 125212583) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID125212583
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name[(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESCCO[C@@H]1C[C@@H]2CN(C(=O)c3cscn3)CCN2C1
InChIInChI=1S/C13H19N3O2S/c1-2-18-11-5-10-6-16(4-3-15(10)7-11)13(17)12-8-19-9-14-12/h8-11H,2-7H2,1H3/t10-,11-/m1/s1
InChIKeyAQGOYKZYLWICOO-GHMZBOCLSA-N
XLogP1.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone (CID 125212583) is [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone is CCO[C@@H]1C[C@@H]2CN(C(=O)c3cscn3)CCN2C1.
What is the InChIKey of [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is AQGOYKZYLWICOO-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-18-11-5-10-6-16(4-3-15(10)7-11)13(17)12-8-19-9-14-12/h8-11H,2-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone?
[(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 281.38 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 125212583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).