2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole

C17H13Cl2FN2O2S — CID 126021177

IUPAC2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C17H13Cl2FN2O2S/c1-10(23-15-7-4-12(18)8-14(15)19)16-21-22-17(24-16)25-9-11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyNDKKCGYLKAUYKK-JTQLQIEISA-N
MW399.27 g/mol
LogP5.95
Rot. Bonds6

About 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 126021177) has the molecular formula C17H13Cl2FN2O2S and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID126021177
Molecular FormulaC17H13Cl2FN2O2S
Molecular Weight399.27 g/mol
Exact Mass398.01
IUPAC Name2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C17H13Cl2FN2O2S/c1-10(23-15-7-4-12(18)8-14(15)19)16-21-22-17(24-16)25-9-11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyNDKKCGYLKAUYKK-JTQLQIEISA-N
XLogP5.95
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 9399434
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 126011011
[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44662709
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126011735
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126014628
2-(4-chlorophenyl)-5-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42988332
N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014828
N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014068
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 126014589
2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126014777
N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014362

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 126021177) is 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NDKKCGYLKAUYKK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13Cl2FN2O2S/c1-10(23-15-7-4-12(18)8-14(15)19)16-21-22-17(24-16)25-9-11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 399.27 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 126021177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).