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

C12H16N4S — CID 59570480

IUPAC2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile
SMILESN#CC(c1nccs1)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C12H16N4S/c13-8-11(12-14-3-7-17-12)16-6-5-15-4-1-2-10(15)9-16/h3,7,10-11H,1-2,4-6,9H2/t10-,11?/m1/s1
InChIKeyXTOUPOOOLYAYBN-NFJWQWPMSA-N
MW248.35 g/mol
LogP1.49
Rot. Bonds2

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

2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile (PubChem CID 59570480) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile
PubChem CID59570480
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile
SMILESN#CC(c1nccs1)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C12H16N4S/c13-8-11(12-14-3-7-17-12)16-6-5-15-4-1-2-10(15)9-16/h3,7,10-11H,1-2,4-6,9H2/t10-,11?/m1/s1
InChIKeyXTOUPOOOLYAYBN-NFJWQWPMSA-N
XLogP1.49
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
CID 79939420
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,3-thiazole
CID 79939636
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile
CID 68770667
1-[1-[1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80552809
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,3-thiazole
CID 79930238
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanenitrile
CID 79931948
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 79941110
2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
CID 79926250
2-amino-2-(1,3-thiazol-2-yl)acetonitrile
CID 22329416
7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]thieno[2,3-c]pyridine
CID 11379923
4-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]morpholine
CID 45236744
(3R)-N-methyl-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-amine
CID 129427482

Frequently Asked Questions

What is the IUPAC name of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile (CID 59570480) is 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile is N#CC(c1nccs1)N1CCN2CCC[C@@H]2C1.
What is the InChIKey of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile?
The InChIKey is XTOUPOOOLYAYBN-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H16N4S/c13-8-11(12-14-3-7-17-12)16-6-5-15-4-1-2-10(15)9-16/h3,7,10-11H,1-2,4-6,9H2/t10-,11?/m1/s1.
What are the key properties of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile?
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile has a molecular weight of 248.35 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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 59570480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).