[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone

C20H25FN4OS — CID 162953535

IUPAC[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccccc2F)CC2CN(Cc3nccs3)CCN21
InChIInChI=1S/C20H25FN4OS/c1-20(2)14-24(19(26)16-5-3-4-6-17(16)21)12-15-11-23(8-9-25(15)20)13-18-22-7-10-27-18/h3-7,10,15H,8-9,11-14H2,1-2H3
InChIKeyVGLUMASXAKMGEU-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.70
Rot. Bonds3

About [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone

[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone (PubChem CID 162953535) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone
PubChem CID162953535
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccccc2F)CC2CN(Cc3nccs3)CCN21
InChIInChI=1S/C20H25FN4OS/c1-20(2)14-24(19(26)16-5-3-4-6-17(16)21)12-15-11-23(8-9-25(15)20)13-18-22-7-10-27-18/h3-7,10,15H,8-9,11-14H2,1-2H3
InChIKeyVGLUMASXAKMGEU-UHFFFAOYSA-N
XLogP2.70
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone with MolForge

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Related Compounds

[(9aS)-8-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-phenylmethanone
CID 124877093
1-[(9aS)-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenylethanone
CID 124875265
(4-chlorophenyl)-[2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]methanone
CID 162800332
N-cyclohexyl-2-(2-fluorobenzoyl)-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxamide
CID 162800428
2-[1-[(2-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl]ethanol
CID 45242331
(3-fluoro-4-pyridinyl)-[9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131897861
(2-fluorophenyl)-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90617593
(2-fluorophenyl)-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;methane
CID 159118723
2-fluoro-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110715660
(3aR,8aR)-2-ethyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459676
(3,3-difluorocyclobutyl)-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131685089
(2-fluorophenyl)-spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-ylmethanone
CID 162898293

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone (CID 162953535) is [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone is CC1(C)CN(C(=O)c2ccccc2F)CC2CN(Cc3nccs3)CCN21.
What is the InChIKey of [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone?
The InChIKey is VGLUMASXAKMGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-20(2)14-24(19(26)16-5-3-4-6-17(16)21)12-15-11-23(8-9-25(15)20)13-18-22-7-10-27-18/h3-7,10,15H,8-9,11-14H2,1-2H3.
What are the key properties of [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone?
[4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone has a molecular weight of 388.51 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 162953535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).