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

C19H21F3N4O3S — CID 21455458

IUPAC[3-(5-tert-butyl-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(C(C)(C)C)s2)C1=O
InChIInChI=1S/C19H21F3N4O3S/c1-18(2,3)15-23-24-16(30-15)26-13(9-10-25(4)17(26)28)29-14(27)11-5-7-12(8-6-11)19(20,21)22/h5-8,13H,9-10H2,1-4H3
InChIKeyGYXHMRDFWXNYIK-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.30
Rot. Bonds3

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

[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (PubChem CID 21455458) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate
PubChem CID21455458
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name[3-(5-tert-butyl-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(C(C)(C)C)s2)C1=O
InChIInChI=1S/C19H21F3N4O3S/c1-18(2,3)15-23-24-16(30-15)26-13(9-10-25(4)17(26)28)29-14(27)11-5-7-12(8-6-11)19(20,21)22/h5-8,13H,9-10H2,1-4H3
InChIKeyGYXHMRDFWXNYIK-UHFFFAOYSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate (CID 21455458) is [3-(5-tert-butyl-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-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(5-tert-butyl-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(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-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is GYXHMRDFWXNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-18(2,3)15-23-24-16(30-15)26-13(9-10-25(4)17(26)28)29-14(27)11-5-7-12(8-6-11)19(20,21)22/h5-8,13H,9-10H2,1-4H3.
What are the key properties of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate?
[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 442.46 g/mol, XLogP of 4.30, 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-oxo-1,3-diazinan-4-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 21455458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).