1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

C14H14F3N3O5S — CID 171680185

IUPAC1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC12
InChIInChI=1S/C14H14F3N3O5S/c15-14(16,17)25-10-3-1-9(2-4-10)7-12(21)19-5-6-20-11(8-19)13(22)18-26(20,23)24/h1-4,11H,5-8H2,(H,18,22)
InChIKeyGTUNRYCZUMYTGQ-UHFFFAOYSA-N
MW393.34 g/mol
LogP0.02
Rot. Bonds3

About 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (PubChem CID 171680185) has the molecular formula C14H14F3N3O5S and a molecular weight of 393.34 g/mol. Its IUPAC name is 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.

Molecular Properties

Compound Name1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
PubChem CID171680185
Molecular FormulaC14H14F3N3O5S
Molecular Weight393.34 g/mol
Exact Mass393.06
IUPAC Name1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC12
InChIInChI=1S/C14H14F3N3O5S/c15-14(16,17)25-10-3-1-9(2-4-10)7-12(21)19-5-6-20-11(8-19)13(22)18-26(20,23)24/h1-4,11H,5-8H2,(H,18,22)
InChIKeyGTUNRYCZUMYTGQ-UHFFFAOYSA-N
XLogP0.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The IUPAC name of 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (CID 171680185) is 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.
What is the SMILES notation for 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The canonical SMILES for 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is O=C1NS(=O)(=O)N2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC12.
What is the InChIKey of 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The InChIKey is GTUNRYCZUMYTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O5S/c15-14(16,17)25-10-3-1-9(2-4-10)7-12(21)19-5-6-20-11(8-19)13(22)18-26(20,23)24/h1-4,11H,5-8H2,(H,18,22).
What are the key properties of 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one has a molecular weight of 393.34 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is sourced from PubChem (CID 171680185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).