(9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile

C₁₈H₂₅N₅OS — CID 155784077

About (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile

(9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 155784077) has the molecular formula C₁₈H₂₅N₅OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

• Compound Name: (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile
• PubChem CID: 155784077
• Molecular Formula: C₁₈H₂₅N₅OS
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.18
• IUPAC Name: (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile
• SMILES: C[C@@]12CN(C#N)CCN1CCN(c1ncc(C3CCCCC3)s1)C2=O
• InChI: InChI=1S/C18H25N5OS/c1-18-12-21(13-19)7-8-22(18)9-10-23(16(18)24)17-20-11-15(25-17)14-5-3-2-4-6-14/h11,14H,2-10,12H2,1H3/t18-/m0/s1
• InChIKey: UVOJOYNHGFXPSW-SFHVURJKSA-N
• XLogP: 2.39
• TPSA: 63.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile?

The IUPAC name of (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile (CID 155784077) is (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile.

What is the SMILES notation for (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile?

The canonical SMILES for (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile is C[C@@]12CN(C#N)CCN1CCN(c1ncc(C3CCCCC3)s1)C2=O.

What is the InChIKey of (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile?

The InChIKey is UVOJOYNHGFXPSW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-18-12-21(13-19)7-8-22(18)9-10-23(16(18)24)17-20-11-15(25-17)14-5-3-2-4-6-14/h11,14H,2-10,12H2,1H3/t18-/m0/s1.

What are the key properties of (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile?

(9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 359.50 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-9a-methyl-1-oxo-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 155784077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155784077 — identifiers, structure, computed properties (public domain)

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