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

C18H19F3N4O3S — CID 70638260

IUPAC[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate
SMILESCN1CC(OC(=O)c2ccc(C(F)(F)F)cc2)N(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C18H19F3N4O3S/c1-17(2,3)14-22-23-15(29-14)25-12(9-24(4)16(25)27)28-13(26)10-5-7-11(8-6-10)18(19,20)21/h5-8,12H,9H2,1-4H3
InChIKeyJHKICNULTZBXBU-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.91
Rot. Bonds3

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

[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 70638260) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate
PubChem CID70638260
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate
SMILESCN1CC(OC(=O)c2ccc(C(F)(F)F)cc2)N(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C18H19F3N4O3S/c1-17(2,3)14-22-23-15(29-14)25-12(9-24(4)16(25)27)28-13(26)10-5-7-11(8-6-10)18(19,20)21/h5-8,12H,9H2,1-4H3
InChIKeyJHKICNULTZBXBU-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate (CID 70638260) is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate is CN1CC(OC(=O)c2ccc(C(F)(F)F)cc2)N(c2nnc(C(C)(C)C)s2)C1=O.
What is the InChIKey of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is JHKICNULTZBXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-17(2,3)14-22-23-15(29-14)25-12(9-24(4)16(25)27)28-13(26)10-5-7-11(8-6-10)18(19,20)21/h5-8,12H,9H2,1-4H3.
What are the key properties of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate?
[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 428.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 70638260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).