(9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C14H18N4O3S — CID 95138056

IUPAC(9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCc1nc(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)s1
InChIInChI=1S/C14H18N4O3S/c1-3-10-16-8(2)12(22-10)14(21)17-4-5-18-9(7-17)13(20)15-6-11(18)19/h9H,3-7H2,1-2H3,(H,15,20)/t9-/m1/s1
InChIKeyHOVZTLWLEUZYDX-SECBINFHSA-N
MW322.39 g/mol
LogP-0.20
Rot. Bonds2

About (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95138056) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95138056
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name(9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCc1nc(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)s1
InChIInChI=1S/C14H18N4O3S/c1-3-10-16-8(2)12(22-10)14(21)17-4-5-18-9(7-17)13(20)15-6-11(18)19/h9H,3-7H2,1-2H3,(H,15,20)/t9-/m1/s1
InChIKeyHOVZTLWLEUZYDX-SECBINFHSA-N
XLogP-0.20
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50976632
(9aS)-2-[2-(diethylamino)acetyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95128087
2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 162923972
ethyl 4-[(9aR)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 95230982
(9aR)-2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95122132
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 120807368
1-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 49377676
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875
2-(1H-indole-6-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50983370
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 96997048
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]methanone
CID 95126201
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]methanone
CID 125171269

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 95138056) is (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCc1nc(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)s1.
What is the InChIKey of (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HOVZTLWLEUZYDX-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-10-16-8(2)12(22-10)14(21)17-4-5-18-9(7-17)13(20)15-6-11(18)19/h9H,3-7H2,1-2H3,(H,15,20)/t9-/m1/s1.
What are the key properties of (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 322.39 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95138056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).