amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

C19H21F3N2O3S — CID 163445844

IUPACamino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESNOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)14-6-7-16(26-10-12-4-2-1-3-5-12)13(8-14)9-17-24-15(11-28-17)18(25)27-23/h6-8,11-12H,1-5,9-10,23H2
InChIKeyFOSJOEOHOBMTSX-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.74
Rot. Bonds6

About amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 163445844) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameamino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID163445844
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Nameamino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESNOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)14-6-7-16(26-10-12-4-2-1-3-5-12)13(8-14)9-17-24-15(11-28-17)18(25)27-23/h6-8,11-12H,1-5,9-10,23H2
InChIKeyFOSJOEOHOBMTSX-UHFFFAOYSA-N
XLogP4.74
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 163445844) is amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is NOC(=O)c1csc(Cc2cc(C(F)(F)F)ccc2OCC2CCCCC2)n1.
What is the InChIKey of amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FOSJOEOHOBMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c20-19(21,22)14-6-7-16(26-10-12-4-2-1-3-5-12)13(8-14)9-17-24-15(11-28-17)18(25)27-23/h6-8,11-12H,1-5,9-10,23H2.
What are the key properties of amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163445844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).