[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

C19H21F3N6O3S — CID 55441817

IUPAC[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
SMILESCCN(C(C)=O)c1nc(COC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cs1
InChIInChI=1S/C19H21F3N6O3S/c1-5-27(12(4)29)18-24-13(9-32-18)8-31-15(30)7-6-14-10(2)23-17-25-16(19(20,21)22)26-28(17)11(14)3/h9H,5-8H2,1-4H3
InChIKeyNXXQHYGQLMOOKA-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.27
Rot. Bonds7

About [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

[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 (PubChem CID 55441817) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID55441817
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name[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
SMILESCCN(C(C)=O)c1nc(COC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cs1
InChIInChI=1S/C19H21F3N6O3S/c1-5-27(12(4)29)18-24-13(9-32-18)8-31-15(30)7-6-14-10(2)23-17-25-16(19(20,21)22)26-28(17)11(14)3/h9H,5-8H2,1-4H3
InChIKeyNXXQHYGQLMOOKA-UHFFFAOYSA-N
XLogP3.27
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

[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
(2-nitrophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030526
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406481
2-(3-methylphenoxy)ethyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638574
[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638720
[2-(4-fluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030414
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425378
[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
N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 55589441
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 55441743
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 42920755
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030393

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(C(C)=O)c1nc(COC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cs1.
What is the InChIKey of [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?
The InChIKey is NXXQHYGQLMOOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3S/c1-5-27(12(4)29)18-24-13(9-32-18)8-31-15(30)7-6-14-10(2)23-17-25-16(19(20,21)22)26-28(17)11(14)3/h9H,5-8H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 470.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 55441817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).