4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole

C20H23N5O2S — CID 71550620

IUPAC4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole
SMILESC=Cc1nc(-c2nnc3n2CCN(Cc2ccc(OC)cc2OC)[C@H]3C)cs1
InChIInChI=1S/C20H23N5O2S/c1-5-18-21-16(12-28-18)20-23-22-19-13(2)24(8-9-25(19)20)11-14-6-7-15(26-3)10-17(14)27-4/h5-7,10,12-13H,1,8-9,11H2,2-4H3/t13-/m0/s1
InChIKeyZPOMTXQCNPIWDG-ZDUSSCGKSA-N
MW397.50 g/mol
LogP3.64
Rot. Bonds6

About 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole

4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole (PubChem CID 71550620) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole
PubChem CID71550620
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole
SMILESC=Cc1nc(-c2nnc3n2CCN(Cc2ccc(OC)cc2OC)[C@H]3C)cs1
InChIInChI=1S/C20H23N5O2S/c1-5-18-21-16(12-28-18)20-23-22-19-13(2)24(8-9-25(19)20)11-14-6-7-15(26-3)10-17(14)27-4/h5-7,10,12-13H,1,8-9,11H2,2-4H3/t13-/m0/s1
InChIKeyZPOMTXQCNPIWDG-ZDUSSCGKSA-N
XLogP3.64
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole with MolForge

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Related Compounds

2-[7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-methyl-1,3-thiazole
CID 78107619
4-cyclopropyl-2-[(8R)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,3-thiazole
CID 155711765
4-[(8R)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,5-dimethyl-1,3-thiazole
CID 71548645
2-[(8R)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-6-fluoro-1,3-benzothiazole
CID 162686449
7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 158626389
(5R)-4-[(2,4-dimethoxyphenyl)methyl]-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine
CID 89488470
(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
CID 44589193
(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol
CID 44589150
2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 167430782
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-oxazepine
CID 142727970
3-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809393

Frequently Asked Questions

What is the IUPAC name of 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole?
The IUPAC name of 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole (CID 71550620) is 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole.
What is the SMILES notation for 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole?
The canonical SMILES for 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole is C=Cc1nc(-c2nnc3n2CCN(Cc2ccc(OC)cc2OC)[C@H]3C)cs1.
What is the InChIKey of 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole?
The InChIKey is ZPOMTXQCNPIWDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-5-18-21-16(12-28-18)20-23-22-19-13(2)24(8-9-25(19)20)11-14-6-7-15(26-3)10-17(14)27-4/h5-7,10,12-13H,1,8-9,11H2,2-4H3/t13-/m0/s1.
What are the key properties of 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole?
4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole has a molecular weight of 397.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-ethenyl-1,3-thiazole is sourced from PubChem (CID 71550620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).