(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C22H28N4O2S — CID 56858878

IUPAC(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1C(=O)N2CCN(Cc3nc(-c4ccccc4)cs3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C22H28N4O2S/c1-15(2)11-18-22(28)26-10-9-25(12-19(26)21(27)24(18)3)13-20-23-17(14-29-20)16-7-5-4-6-8-16/h4-8,14-15,18-19H,9-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyVIQYBYPNINRAHM-RBUKOAKNSA-N
MW412.56 g/mol
LogP2.71
Rot. Bonds5

About (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858878) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858878
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1C(=O)N2CCN(Cc3nc(-c4ccccc4)cs3)C[C@@H]2C(=O)N1C
InChIInChI=1S/C22H28N4O2S/c1-15(2)11-18-22(28)26-10-9-25(12-19(26)21(27)24(18)3)13-20-23-17(14-29-20)16-7-5-4-6-8-16/h4-8,14-15,18-19H,9-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyVIQYBYPNINRAHM-RBUKOAKNSA-N
XLogP2.71
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Launch Full Analysis

Related Compounds

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2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
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N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
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(7S,9aR)-7-benzyl-2-[(3,4-dimethylphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 56858878) is (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CC(C)C[C@H]1C(=O)N2CCN(Cc3nc(-c4ccccc4)cs3)C[C@@H]2C(=O)N1C.
What is the InChIKey of (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is VIQYBYPNINRAHM-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(2)11-18-22(28)26-10-9-25(12-19(26)21(27)24(18)3)13-20-23-17(14-29-20)16-7-5-4-6-8-16/h4-8,14-15,18-19H,9-13H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 412.56 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).