(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

C18H29N5OS — CID 149307631

IUPAC(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
SMILESC[C@H]1CCCC[C@@H]1C1CNC(N2CCN3CCN(C#N)C[C@@H]3C2=O)S1
InChIInChI=1S/C18H29N5OS/c1-13-4-2-3-5-14(13)16-10-20-18(25-16)23-9-8-22-7-6-21(12-19)11-15(22)17(23)24/h13-16,18,20H,2-11H2,1H3/t13-,14-,15+,16?,18?/m0/s1
InChIKeyHSWNUORGEQZXGF-MQWKBWCOSA-N
MW363.53 g/mol
LogP1.11
Rot. Bonds2

About (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

(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 (PubChem CID 149307631) has the molecular formula C18H29N5OS and a molecular weight of 363.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID149307631
Molecular FormulaC18H29N5OS
Molecular Weight363.53 g/mol
Exact Mass363.21
IUPAC Name(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
SMILESC[C@H]1CCCC[C@@H]1C1CNC(N2CCN3CCN(C#N)C[C@@H]3C2=O)S1
InChIInChI=1S/C18H29N5OS/c1-13-4-2-3-5-14(13)16-10-20-18(25-16)23-9-8-22-7-6-21(12-19)11-15(22)17(23)24/h13-16,18,20H,2-11H2,1H3/t13-,14-,15+,16?,18?/m0/s1
InChIKeyHSWNUORGEQZXGF-MQWKBWCOSA-N
XLogP1.11
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile
CID 153036522
(9aR)-2-[5-(3-cyanocyclohexyl)-1,3-diazinan-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 146752319
(9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 147561163
(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453280
(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
(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
(8S,8aR)-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 127256799
7-(2-amino-6-methylcyclohexanecarbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096310
2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534755

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCCC[C@@H]1C1CNC(N2CCN3CCN(C#N)C[C@@H]3C2=O)S1.
What is the InChIKey of (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?
The InChIKey is HSWNUORGEQZXGF-MQWKBWCOSA-N. The full InChI is InChI=1S/C18H29N5OS/c1-13-4-2-3-5-14(13)16-10-20-18(25-16)23-9-8-22-7-6-21(12-19)11-15(22)17(23)24/h13-16,18,20H,2-11H2,1H3/t13-,14-,15+,16?,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.53 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 149307631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).