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

C15H24N4O2S — CID 125214015

IUPAC[(7R,8aR)-7-[2-(dimethylamino)ethoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)CCO[C@@H]1C[C@@H]2CN(C(=O)c3cscn3)CCN2C1
InChIInChI=1S/C15H24N4O2S/c1-17(2)5-6-21-13-7-12-8-19(4-3-18(12)9-13)15(20)14-10-22-11-16-14/h10-13H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyHNLYWJCHPFYYGF-CHWSQXEVSA-N
MW324.45 g/mol
LogP0.62
Rot. Bonds5

About [(7R,8aR)-7-[2-(dimethylamino)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-[2-(dimethylamino)ethoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 125214015) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is [(7R,8aR)-7-[2-(dimethylamino)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-[2-(dimethylamino)ethoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID125214015
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name[(7R,8aR)-7-[2-(dimethylamino)ethoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)CCO[C@@H]1C[C@@H]2CN(C(=O)c3cscn3)CCN2C1
InChIInChI=1S/C15H24N4O2S/c1-17(2)5-6-21-13-7-12-8-19(4-3-18(12)9-13)15(20)14-10-22-11-16-14/h10-13H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyHNLYWJCHPFYYGF-CHWSQXEVSA-N
XLogP0.62
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7R,8aR)-7-[2-(dimethylamino)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-[2-(dimethylamino)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-[2-(dimethylamino)ethoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone (CID 125214015) is [(7R,8aR)-7-[2-(dimethylamino)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-[2-(dimethylamino)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-[2-(dimethylamino)ethoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1,3-thiazol-4-yl)methanone is CN(C)CCO[C@@H]1C[C@@H]2CN(C(=O)c3cscn3)CCN2C1.
What is the InChIKey of [(7R,8aR)-7-[2-(dimethylamino)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 HNLYWJCHPFYYGF-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-17(2)5-6-21-13-7-12-8-19(4-3-18(12)9-13)15(20)14-10-22-11-16-14/h10-13H,3-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(7R,8aR)-7-[2-(dimethylamino)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-[2-(dimethylamino)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 324.45 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aR)-7-[2-(dimethylamino)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 125214015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).