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

C22H22FN5O2S — CID 162686449

IUPAC2-[(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
SMILESCOc1ccc(CN2CCn3c(-c4nc5ccc(F)cc5s4)nnc3[C@H]2C)c(OC)c1
InChIInChI=1S/C22H22FN5O2S/c1-13-20-25-26-21(22-24-17-7-5-15(23)10-19(17)31-22)28(20)9-8-27(13)12-14-4-6-16(29-2)11-18(14)30-3/h4-7,10-11,13H,8-9,12H2,1-3H3/t13-/m1/s1
InChIKeyDVWVOLZLCSYRIO-CYBMUJFWSA-N
MW439.52 g/mol
LogP4.29
Rot. Bonds5

About 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

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 (PubChem CID 162686449) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162686449
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name2-[(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
SMILESCOc1ccc(CN2CCn3c(-c4nc5ccc(F)cc5s4)nnc3[C@H]2C)c(OC)c1
InChIInChI=1S/C22H22FN5O2S/c1-13-20-25-26-21(22-24-17-7-5-15(23)10-19(17)31-22)28(20)9-8-27(13)12-14-4-6-16(29-2)11-18(14)30-3/h4-7,10-11,13H,8-9,12H2,1-3H3/t13-/m1/s1
InChIKeyDVWVOLZLCSYRIO-CYBMUJFWSA-N
XLogP4.29
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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-[(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
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-[(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
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
2-[3-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 171844163
1-(2,5-difluorophenyl)-2-[(2,4-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845694
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate
CID 90606557
2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
CID 123741698

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCn3c(-c4nc5ccc(F)cc5s4)nnc3[C@H]2C)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is DVWVOLZLCSYRIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-13-20-25-26-21(22-24-17-7-5-15(23)10-19(17)31-22)28(20)9-8-27(13)12-14-4-6-16(29-2)11-18(14)30-3/h4-7,10-11,13H,8-9,12H2,1-3H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162686449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).