[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C22H20F3N5O3S — CID 27030677

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCOc1cccc(-c2nc(COC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)cs2)c1
InChIInChI=1S/C22H20F3N5O3S/c1-12-17(13(2)30-21(26-12)28-20(29-30)22(23,24)25)7-8-18(31)33-10-15-11-34-19(27-15)14-5-4-6-16(9-14)32-3/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyOEKIPQUQVGQFNS-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.57
Rot. Bonds7

About [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 27030677) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID27030677
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCOc1cccc(-c2nc(COC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)cs2)c1
InChIInChI=1S/C22H20F3N5O3S/c1-12-17(13(2)30-21(26-12)28-20(29-30)22(23,24)25)7-8-18(31)33-10-15-11-34-19(27-15)14-5-4-6-16(9-14)32-3/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyOEKIPQUQVGQFNS-UHFFFAOYSA-N
XLogP4.57
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate with MolForge

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 55441817
2-(3-methylphenoxy)ethyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638574
(2-nitrophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030526
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7810063
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
CID 27567208
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322934
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030394
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030708
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7838007
[2-(4-fluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030414

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 27030677) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is COc1cccc(-c2nc(COC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)cs2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is OEKIPQUQVGQFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-12-17(13(2)30-21(26-12)28-20(29-30)22(23,24)25)7-8-18(31)33-10-15-11-34-19(27-15)14-5-4-6-16(9-14)32-3/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 491.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 27030677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).