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

C17H21F3N4O3S — CID 17026403

IUPACethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate
SMILESCCCN(C(=O)Cn1nc(C(F)(F)F)cc1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C17H21F3N4O3S/c1-5-7-23(16-21-11(4)14(28-16)15(26)27-6-2)13(25)9-24-10(3)8-12(22-24)17(18,19)20/h8H,5-7,9H2,1-4H3
InChIKeyJLUVDOFIQOMPNH-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.60
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate (PubChem CID 17026403) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate
PubChem CID17026403
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Nameethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate
SMILESCCCN(C(=O)Cn1nc(C(F)(F)F)cc1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C17H21F3N4O3S/c1-5-7-23(16-21-11(4)14(28-16)15(26)27-6-2)13(25)9-24-10(3)8-12(22-24)17(18,19)20/h8H,5-7,9H2,1-4H3
InChIKeyJLUVDOFIQOMPNH-UHFFFAOYSA-N
XLogP3.60
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate (CID 17026403) is ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate is CCCN(C(=O)Cn1nc(C(F)(F)F)cc1C)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is JLUVDOFIQOMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-5-7-23(16-21-11(4)14(28-16)15(26)27-6-2)13(25)9-24-10(3)8-12(22-24)17(18,19)20/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-propylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17026403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).