4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide

C21H19F3N2O3S — CID 18230739

IUPAC4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(OCc2nc(C)c(C(=O)Nc3ccccc3OCC(F)(F)F)s2)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-13-7-9-15(10-8-13)28-11-18-25-14(2)19(30-18)20(27)26-16-5-3-4-6-17(16)29-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyQZRHRUBYJRADQM-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.53
Rot. Bonds7

About 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 18230739) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID18230739
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(OCc2nc(C)c(C(=O)Nc3ccccc3OCC(F)(F)F)s2)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-13-7-9-15(10-8-13)28-11-18-25-14(2)19(30-18)20(27)26-16-5-3-4-6-17(16)29-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyQZRHRUBYJRADQM-UHFFFAOYSA-N
XLogP5.53
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide (CID 18230739) is 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide is Cc1ccc(OCc2nc(C)c(C(=O)Nc3ccccc3OCC(F)(F)F)s2)cc1.
What is the InChIKey of 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QZRHRUBYJRADQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-13-7-9-15(10-8-13)28-11-18-25-14(2)19(30-18)20(27)26-16-5-3-4-6-17(16)29-12-21(22,23)24/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylphenoxy)methyl]-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18230739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).