ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate

C21H21F3N4O3S — CID 55369359

IUPACethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cn2ccc(C(F)(F)F)n2)sc1C
InChIInChI=1S/C21H21F3N4O3S/c1-3-31-19(30)18-14(2)32-20(25-18)28(12-9-15-7-5-4-6-8-15)17(29)13-27-11-10-16(26-27)21(22,23)24/h4-8,10-11H,3,9,12-13H2,1-2H3
InChIKeyRSZVDBGVMXDFGS-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.12
Rot. Bonds8

About ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 55369359) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID55369359
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Nameethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cn2ccc(C(F)(F)F)n2)sc1C
InChIInChI=1S/C21H21F3N4O3S/c1-3-31-19(30)18-14(2)32-20(25-18)28(12-9-15-7-5-4-6-8-15)17(29)13-27-11-10-16(26-27)21(22,23)24/h4-8,10-11H,3,9,12-13H2,1-2H3
InChIKeyRSZVDBGVMXDFGS-UHFFFAOYSA-N
XLogP4.12
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate (CID 55369359) is ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cn2ccc(C(F)(F)F)n2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is RSZVDBGVMXDFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-3-31-19(30)18-14(2)32-20(25-18)28(12-9-15-7-5-4-6-8-15)17(29)13-27-11-10-16(26-27)21(22,23)24/h4-8,10-11H,3,9,12-13H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[2-phenylethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55369359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).