2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

C17H22FN5OS — CID 156534622

IUPAC2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3sc(C4CCCCC4)nc3F)C(=O)C2C1
InChIInChI=1S/C17H22FN5OS/c18-14-17(25-15(20-14)12-4-2-1-3-5-12)23-9-8-22-7-6-21(11-19)10-13(22)16(23)24/h12-13H,1-10H2
InChIKeyFMVUCYYQFVNCKE-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.14
Rot. Bonds2

About 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 156534622) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID156534622
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3sc(C4CCCCC4)nc3F)C(=O)C2C1
InChIInChI=1S/C17H22FN5OS/c18-14-17(25-15(20-14)12-4-2-1-3-5-12)23-9-8-22-7-6-21(11-19)10-13(22)16(23)24/h12-13H,1-10H2
InChIKeyFMVUCYYQFVNCKE-UHFFFAOYSA-N
XLogP2.14
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile with MolForge

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Related Compounds

(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
(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453280
(9aS)-8-(5-cyclohexyl-1,3-thiazol-2-yl)-4,9-dioxo-3,6,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carbonitrile
CID 155784076
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
1-oxo-2-(4-phenoxyphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534656
(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
(9aR)-1-oxo-2-[5-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453286
2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534755
(9aR)-2-[5-[(1S,2S)-2-methylcyclohexyl]-1,3-thiazolidin-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 149307631
(9aR)-1-oxo-2-(6-spiro[1,2-dihydroindazole-3,1'-cyclooctane]-4-ylpyridazin-3-yl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156559128
2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534577

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 156534622) is 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CN1CCN2CCN(c3sc(C4CCCCC4)nc3F)C(=O)C2C1.
What is the InChIKey of 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is FMVUCYYQFVNCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS/c18-14-17(25-15(20-14)12-4-2-1-3-5-12)23-9-8-22-7-6-21(11-19)10-13(22)16(23)24/h12-13H,1-10H2.
What are the key properties of 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 363.46 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 156534622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).