3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one

C16H19FN2O3S — CID 155960733

IUPAC3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1CCSC1CCOCC1
InChIInChI=1S/C16H19FN2O3S/c17-13-3-1-12(2-4-13)11-15-18-22-16(20)19(15)7-10-23-14-5-8-21-9-6-14/h1-4,14H,5-11H2
InChIKeyOHQJANFVEVTTHH-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.48
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one

3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one (PubChem CID 155960733) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one
PubChem CID155960733
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2)n1CCSC1CCOCC1
InChIInChI=1S/C16H19FN2O3S/c17-13-3-1-12(2-4-13)11-15-18-22-16(20)19(15)7-10-23-14-5-8-21-9-6-14/h1-4,14H,5-11H2
InChIKeyOHQJANFVEVTTHH-UHFFFAOYSA-N
XLogP2.48
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 155960735
1-(4-fluorophenyl)-3-(oxan-4-ylsulfanyl)propan-1-one
CID 62997340
4-[(2-ethyl-1,3-oxazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 155960734
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
CID 155959302
3-[(2-chloro-4-fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one;3-[(2,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 158771581
4-[(4-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368973
5-[[3-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-2-methoxybenzonitrile
CID 155959290
4-[(4-fluorophenyl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 142465639
4-[2-(4-fluorophenyl)ethyl]oxane
CID 141096687
2-(4-fluorophenyl)-N-(oxan-4-ylmethyl)acetamide
CID 110736373
2-[(4-fluorophenyl)methyl]-6-[1-(oxan-4-yl)piperidin-4-yl]pyridine
CID 95810440
4-(cyclohexylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-one;4-(cyclohexylmethyl)-3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-one
CID 158351821

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one (CID 155960733) is 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(F)cc2)n1CCSC1CCOCC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one?
The InChIKey is OHQJANFVEVTTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c17-13-3-1-12(2-4-13)11-15-18-22-16(20)19(15)7-10-23-14-5-8-21-9-6-14/h1-4,14H,5-11H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one?
3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one has a molecular weight of 338.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4-[2-(oxan-4-ylsulfanyl)ethyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155960733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).