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

C18H17F3N4O3S — CID 21481854

IUPAC[3-(5-cyclopropyl-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(C3CC3)s2)C1=O
InChIInChI=1S/C18H17F3N4O3S/c1-24-9-8-13(25(17(24)27)16-23-22-14(29-16)10-2-3-10)28-15(26)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyZMBNPCXYCOSKNG-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.88
Rot. Bonds4

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

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 21481854) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
PubChem CID21481854
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name[3-(5-cyclopropyl-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(C3CC3)s2)C1=O
InChIInChI=1S/C18H17F3N4O3S/c1-24-9-8-13(25(17(24)27)16-23-22-14(29-16)10-2-3-10)28-15(26)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyZMBNPCXYCOSKNG-UHFFFAOYSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[3-(5-Cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
CID 21481897
[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
[2-Oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate
CID 70638234
[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-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (CID 21481854) is [3-(5-cyclopropyl-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-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(5-cyclopropyl-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(C3CC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZMBNPCXYCOSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c1-24-9-8-13(25(17(24)27)16-23-22-14(29-16)10-2-3-10)28-15(26)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 426.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 21481854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).