tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate

C15H16F3N3O2S — CID 167961911

IUPACtert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C15H16F3N3O2S/c1-14(2,3)23-11(22)10-6-4-9(5-7-10)8-19-13-20-12(21-24-13)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,20,21)
InChIKeyIDLQKMAFRICVFY-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate

tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate (PubChem CID 167961911) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
PubChem CID167961911
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Nametert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C15H16F3N3O2S/c1-14(2,3)23-11(22)10-6-4-9(5-7-10)8-19-13-20-12(21-24-13)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,20,21)
InChIKeyIDLQKMAFRICVFY-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate (CID 167961911) is tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNc2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate?
The InChIKey is IDLQKMAFRICVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c1-14(2,3)23-11(22)10-6-4-9(5-7-10)8-19-13-20-12(21-24-13)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate?
tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate has a molecular weight of 359.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate is sourced from PubChem (CID 167961911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).