(9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one

C18H24N4OS — CID 159040479

IUPAC(9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one
SMILESC#CN1CCN2CCN(c3ncc(C4CCCCC4)s3)C(=O)[C@H]2C1
InChIInChI=1S/C18H24N4OS/c1-2-20-8-9-21-10-11-22(17(23)15(21)13-20)18-19-12-16(24-18)14-6-4-3-5-7-14/h1,12,14-15H,3-11,13H2/t15-/m1/s1
InChIKeyBWVCCPGGNFYZBQ-OAHLLOKOSA-N
MW344.48 g/mol
LogP2.11
Rot. Bonds2

About (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one

(9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one (PubChem CID 159040479) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one
PubChem CID159040479
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one
SMILESC#CN1CCN2CCN(c3ncc(C4CCCCC4)s3)C(=O)[C@H]2C1
InChIInChI=1S/C18H24N4OS/c1-2-20-8-9-21-10-11-22(17(23)15(21)13-20)18-19-12-16(24-18)14-6-4-3-5-7-14/h1,12,14-15H,3-11,13H2/t15-/m1/s1
InChIKeyBWVCCPGGNFYZBQ-OAHLLOKOSA-N
XLogP2.11
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
The IUPAC name of (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one (CID 159040479) is (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one.
What is the SMILES notation for (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
The canonical SMILES for (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one is C#CN1CCN2CCN(c3ncc(C4CCCCC4)s3)C(=O)[C@H]2C1.
What is the InChIKey of (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
The InChIKey is BWVCCPGGNFYZBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-2-20-8-9-21-10-11-22(17(23)15(21)13-20)18-19-12-16(24-18)14-6-4-3-5-7-14/h1,12,14-15H,3-11,13H2/t15-/m1/s1.
What are the key properties of (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
(9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one has a molecular weight of 344.48 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-(5-cyclohexyl-1,3-thiazol-2-yl)-8-ethynyl-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one is sourced from PubChem (CID 159040479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).