[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

C20H18N2O3S2 — CID 9478487

IUPAC[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H18N2O3S2/c1-13(18-21-17(22-25-18)14-5-3-2-4-6-14)24-19(23)15-7-9-16(10-8-15)20-26-11-12-27-20/h2-10,13,20H,11-12H2,1H3/t13-/m1/s1
InChIKeyUWBYWGMIUVOHDR-CYBMUJFWSA-N
MW398.51 g/mol
LogP5.13
Rot. Bonds5

About [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 9478487) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID9478487
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H18N2O3S2/c1-13(18-21-17(22-25-18)14-5-3-2-4-6-14)24-19(23)15-7-9-16(10-8-15)20-26-11-12-27-20/h2-10,13,20H,11-12H2,1H3/t13-/m1/s1
InChIKeyUWBYWGMIUVOHDR-CYBMUJFWSA-N
XLogP5.13
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] thiophene-3-carboxylate
CID 9380865
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
CID 9380473
[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl] acetate
CID 44605912
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate
CID 9473807
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475068
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477230
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 99805544
(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol
CID 66264576
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 9002906
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744178
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2,2-diphenylacetate
CID 46688129
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476821

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 9478487) is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is C[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)c1nc(-c2ccccc2)no1.
What is the InChIKey of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is UWBYWGMIUVOHDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-13(18-21-17(22-25-18)14-5-3-2-4-6-14)24-19(23)15-7-9-16(10-8-15)20-26-11-12-27-20/h2-10,13,20H,11-12H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 398.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 9478487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).