2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

C17H16ClN5OS — CID 156534704

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3nc(-c4ccc(Cl)cc4)cs3)C(=O)C2C1
InChIInChI=1S/C17H16ClN5OS/c18-13-3-1-12(2-4-13)14-10-25-17(20-14)23-8-7-22-6-5-21(11-19)9-15(22)16(23)24/h1-4,10,15H,5-9H2
InChIKeyIGJPXWHEQJSRKY-UHFFFAOYSA-N
MW373.87 g/mol
LogP2.28
Rot. Bonds2

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 156534704) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID156534704
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3nc(-c4ccc(Cl)cc4)cs3)C(=O)C2C1
InChIInChI=1S/C17H16ClN5OS/c18-13-3-1-12(2-4-13)14-10-25-17(20-14)23-8-7-22-6-5-21(11-19)9-15(22)16(23)24/h1-4,10,15H,5-9H2
InChIKeyIGJPXWHEQJSRKY-UHFFFAOYSA-N
XLogP2.28
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-chlorophenyl)-1,3-thiazole
CID 565978
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiomorpholine-3,5-dione
CID 1489710
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione
CID 76685244
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904
4-(4-chlorophenyl)-1,3-thiazole-2-carbonitrile
CID 75465441
2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1272215
(2R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 6577339
4-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
CID 702908
4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168689921
(4R)-4-[(4-chlorophenyl)-[(4R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 99689309

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 156534704) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CN1CCN2CCN(c3nc(-c4ccc(Cl)cc4)cs3)C(=O)C2C1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is IGJPXWHEQJSRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c18-13-3-1-12(2-4-13)14-10-25-17(20-14)23-8-7-22-6-5-21(11-19)9-15(22)16(23)24/h1-4,10,15H,5-9H2.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 373.87 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 156534704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).