[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate

C19H19F3N4O3S — CID 21481897

IUPAC[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
SMILESCN1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C19H19F3N4O3S/c1-25-10-9-14(29-16(27)12-5-7-13(8-6-12)19(20,21)22)26(18(25)28)17-24-23-15(30-17)11-3-2-4-11/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyYSUOKQAPYIRROF-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.27
Rot. Bonds4

About [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate

[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 21481897) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
PubChem CID21481897
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
SMILESCN1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C19H19F3N4O3S/c1-25-10-9-14(29-16(27)12-5-7-13(8-6-12)19(20,21)22)26(18(25)28)17-24-23-15(30-17)11-3-2-4-11/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyYSUOKQAPYIRROF-UHFFFAOYSA-N
XLogP4.27
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-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

Related Compounds

[3-(5-Cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(trifluoromethyl)benzoate
CID 20392670
[3-(5-Ethylsulfinyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
CID 21455421
tetrahydro-1-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)-3-(1,1-dimethylprop-2-ynyl)-6-(2-methylbenzoyloxy)-2(1H)-pyrimidinone
CID 21455442
[3-(5-Hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
CID 21455447
tetrahydro-1-(5-t-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-(4-trifluoromethylbenzoyloxy)-2(1H)-pyrimidinone
CID 21455458
tetrahydro-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-(4-trifluoromethylbenzoyloxy)-2(1H)-pyrimidinone
CID 21481854
[3-(5-Cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-fluorobenzoate
CID 21481902
[3-(5-Cyclopentyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate
CID 70608930
[3-(5-Tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxoimidazolidin-4-yl] 4-(trifluoromethyl)benzoate
CID 70638260
[1-Methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate
CID 154197543
[1-Methyl-2-oxo-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-propylbenzoate
CID 21455426
[3-(5-Butoxy-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-butylbenzoate
CID 21455438

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (CID 21481897) is [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate is CN1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)N(c2nnc(C3CCC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is YSUOKQAPYIRROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-25-10-9-14(29-16(27)12-5-7-13(8-6-12)19(20,21)22)26(18(25)28)17-24-23-15(30-17)11-3-2-4-11/h5-8,11,14H,2-4,9-10H2,1H3.
What are the key properties of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 440.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 21481897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).