5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C15H14F3N3O4S — CID 142524556

IUPAC5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(N3CC4(C3)CS(=O)(=O)C4)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)10-3-9(11-4-25-13(22)20-19-11)1-2-12(10)21-5-14(6-21)7-26(23,24)8-14/h1-3H,4-8H2,(H,20,22)
InChIKeyUMFGHQAKORKQCN-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.38
Rot. Bonds2

About 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 142524556) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID142524556
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Name5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(N3CC4(C3)CS(=O)(=O)C4)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C15H14F3N3O4S/c16-15(17,18)10-3-9(11-4-25-13(22)20-19-11)1-2-12(10)21-5-14(6-21)7-26(23,24)8-14/h1-3H,4-8H2,(H,20,22)
InChIKeyUMFGHQAKORKQCN-UHFFFAOYSA-N
XLogP1.38
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

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Related Compounds

tert-butyl N-[3-[4-(2-oxo-3,6-dihydro-1,3,4-oxadiazin-5-yl)-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 151859388
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003
(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463002
3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137473741
5-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462816
5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462992
5-[3-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462669
5-[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137475191
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463024
5-[4-[[(2S)-oxetan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 151530364
5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462712
3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137465193

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 142524556) is 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(N3CC4(C3)CS(=O)(=O)C4)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is UMFGHQAKORKQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c16-15(17,18)10-3-9(11-4-25-13(22)20-19-11)1-2-12(10)21-5-14(6-21)7-26(23,24)8-14/h1-3H,4-8H2,(H,20,22).
What are the key properties of 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 389.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 142524556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).