[difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite

C23H19F3N4O3S — CID 164881511

IUPAC[difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite
SMILESCC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)SF)n2)c1)c1coc(-c2ccccc2)n1
InChIInChI=1S/C23H19F3N4O3S/c1-22(2,17-12-32-20(28-17)14-7-4-3-5-8-14)13-27-19(31)16-10-6-9-15(11-16)18-29-21(33-30-18)23(24,25)34-26/h3-12H,13H2,1-2H3,(H,27,31)
InChIKeyJKEXTUDAUNAETO-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.77
Rot. Bonds8

About [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite

[difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite (PubChem CID 164881511) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite.

Molecular Properties

Compound Name[difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite
PubChem CID164881511
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name[difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite
SMILESCC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)SF)n2)c1)c1coc(-c2ccccc2)n1
InChIInChI=1S/C23H19F3N4O3S/c1-22(2,17-12-32-20(28-17)14-7-4-3-5-8-14)13-27-19(31)16-10-6-9-15(11-16)18-29-21(33-30-18)23(24,25)34-26/h3-12H,13H2,1-2H3,(H,27,31)
InChIKeyJKEXTUDAUNAETO-UHFFFAOYSA-N
XLogP5.77
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-3-methylsulfonylbenzamide
CID 146152057
N-[2-methyl-2-(3-phenylphenyl)propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 67379157
3-fluoro-N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]-5-(trifluoromethyl)benzamide
CID 146152026
3-chloro-2-fluoro-N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]benzamide
CID 146152051
N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]prop-2-enamide
CID 139016666
4-(2-phenyl-1,3-oxazol-4-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one
CID 158239514
5-methyl-N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]pyrazine-2-carboxamide
CID 167807582
5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]pyridine-3-carboxamide;5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid;2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine
CID 161146836
N-[2-(2-phenyl-1,3-oxazol-4-yl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide
CID 67349844
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 71289041
N-[[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;hydrochloride
CID 53345358
3-methoxy-1-methyl-N-[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]pyrazole-4-carboxamide
CID 146150262

Frequently Asked Questions

What is the IUPAC name of [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite?
The IUPAC name of [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite (CID 164881511) is [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite.
What is the SMILES notation for [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite?
The canonical SMILES for [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite is CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)SF)n2)c1)c1coc(-c2ccccc2)n1.
What is the InChIKey of [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite?
The InChIKey is JKEXTUDAUNAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-22(2,17-12-32-20(28-17)14-7-4-3-5-8-14)13-27-19(31)16-10-6-9-15(11-16)18-29-21(33-30-18)23(24,25)34-26/h3-12H,13H2,1-2H3,(H,27,31).
What are the key properties of [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite?
[difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite has a molecular weight of 488.49 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[3-[3-[[2-methyl-2-(2-phenyl-1,3-oxazol-4-yl)propyl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl] thiohypofluorite is sourced from PubChem (CID 164881511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).