(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

C17H21N5O2S — CID 155784076

IUPAC(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
SMILESN#CN1CC(=O)N2CCN(c3ncc(C4CCCCC4)s3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H21N5O2S/c18-11-20-9-13-16(24)22(7-6-21(13)15(23)10-20)17-19-8-14(25-17)12-4-2-1-3-5-12/h8,12-13H,1-7,9-10H2/t13-/m0/s1
InChIKeyXDAQJDPNPJRDGM-ZDUSSCGKSA-N
MW359.46 g/mol
LogP1.53
Rot. Bonds2

About (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

(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 (PubChem CID 155784076) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155784076
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(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
SMILESN#CN1CC(=O)N2CCN(c3ncc(C4CCCCC4)s3)C(=O)[C@@H]2C1
InChIInChI=1S/C17H21N5O2S/c18-11-20-9-13-16(24)22(7-6-21(13)15(23)10-20)17-19-8-14(25-17)12-4-2-1-3-5-12/h8,12-13H,1-7,9-10H2/t13-/m0/s1
InChIKeyXDAQJDPNPJRDGM-ZDUSSCGKSA-N
XLogP1.53
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.53
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

(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
(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
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
2-(4-bromo-2,6-difluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79914669
2-(cyclohexanecarbonyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 73134658
2-(2-fluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944245
cis-(1R,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide
CID 158612173
trans-(1S,2S)-2-(cyanomethyl)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide
CID 158612174
2-(2-fluoro-4-methylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79928985
2-(2,3-difluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944835
(9aR)-2-(5-ethylpyrimidin-2-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 97200642
(1R)-2-(cyanoamino)-N-(5-cyclohexyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 138529996

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CN1CC(=O)N2CCN(c3ncc(C4CCCCC4)s3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is XDAQJDPNPJRDGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O2S/c18-11-20-9-13-16(24)22(7-6-21(13)15(23)10-20)17-19-8-14(25-17)12-4-2-1-3-5-12/h8,12-13H,1-7,9-10H2/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 359.46 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155784076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).