5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

C14H16FN3OS — CID 116682577

IUPAC5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(c1nc(CSc2ccc(F)cc2)no1)C1CNC1
InChIInChI=1S/C14H16FN3OS/c1-9(10-6-16-7-10)14-17-13(18-19-14)8-20-12-4-2-11(15)3-5-12/h2-5,9-10,16H,6-8H2,1H3
InChIKeyPHWLJJURCKHKNP-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.82
Rot. Bonds5

About 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 116682577) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID116682577
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(c1nc(CSc2ccc(F)cc2)no1)C1CNC1
InChIInChI=1S/C14H16FN3OS/c1-9(10-6-16-7-10)14-17-13(18-19-14)8-20-12-4-2-11(15)3-5-12/h2-5,9-10,16H,6-8H2,1H3
InChIKeyPHWLJJURCKHKNP-UHFFFAOYSA-N
XLogP2.82
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
2-amino-2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66072589
N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066723
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 66070320
5-[1-(azetidin-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 116682481
3-[(4-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 66066515
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
5-[1-(azetidin-3-yl)ethyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 116682489
5-[1-(azetidin-3-yl)ethyl]-3-(2-ethoxyethyl)-1,2,4-oxadiazole
CID 106814662

Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 116682577) is 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is CC(c1nc(CSc2ccc(F)cc2)no1)C1CNC1.
What is the InChIKey of 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is PHWLJJURCKHKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-9(10-6-16-7-10)14-17-13(18-19-14)8-20-12-4-2-11(15)3-5-12/h2-5,9-10,16H,6-8H2,1H3.
What are the key properties of 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 293.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 116682577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).