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

C15H13F3N4O3S — CID 154197543

IUPAC[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate
SMILESCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C15H13F3N4O3S/c1-21-8-7-10(25-11(23)9-5-3-2-4-6-9)22(14(21)24)13-20-19-12(26-13)15(16,17)18/h2-6,10H,7-8H2,1H3
InChIKeyISGNQTVYHROXAT-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.00
Rot. Bonds3

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

[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate (PubChem CID 154197543) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate.

Molecular Properties

Compound Name[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate
PubChem CID154197543
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC Name[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate
SMILESCN1CCC(OC(=O)c2ccccc2)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C15H13F3N4O3S/c1-21-8-7-10(25-11(23)9-5-3-2-4-6-9)22(14(21)24)13-20-19-12(26-13)15(16,17)18/h2-6,10H,7-8H2,1H3
InChIKeyISGNQTVYHROXAT-UHFFFAOYSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate?
The IUPAC name of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate (CID 154197543) is [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate.
What is the SMILES notation for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate?
The canonical SMILES for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate is CN1CCC(OC(=O)c2ccccc2)N(c2nnc(C(F)(F)F)s2)C1=O.
What is the InChIKey of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate?
The InChIKey is ISGNQTVYHROXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c1-21-8-7-10(25-11(23)9-5-3-2-4-6-9)22(14(21)24)13-20-19-12(26-13)15(16,17)18/h2-6,10H,7-8H2,1H3.
What are the key properties of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate?
[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate has a molecular weight of 386.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,3-diazinan-4-yl] benzoate is sourced from PubChem (CID 154197543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).