4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine

C14H16FN3O2S — CID 115292627

IUPAC4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(CSc3ccccc3F)no2)CCOCC1
InChIInChI=1S/C14H16FN3O2S/c15-10-3-1-2-4-11(10)21-9-12-17-13(20-18-12)14(16)5-7-19-8-6-14/h1-4H,5-9,16H2
InChIKeyYYUHKQHOQZPIDV-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.47
Rot. Bonds4

About 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine

4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine (PubChem CID 115292627) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine.

Molecular Properties

Compound Name4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
PubChem CID115292627
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(CSc3ccccc3F)no2)CCOCC1
InChIInChI=1S/C14H16FN3O2S/c15-10-3-1-2-4-11(10)21-9-12-17-13(20-18-12)14(16)5-7-19-8-6-14/h1-4H,5-9,16H2
InChIKeyYYUHKQHOQZPIDV-UHFFFAOYSA-N
XLogP2.47
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The IUPAC name of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine (CID 115292627) is 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine.
What is the SMILES notation for 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The canonical SMILES for 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine is NC1(c2nc(CSc3ccccc3F)no2)CCOCC1.
What is the InChIKey of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The InChIKey is YYUHKQHOQZPIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-10-3-1-2-4-11(10)21-9-12-17-13(20-18-12)14(16)5-7-19-8-6-14/h1-4H,5-9,16H2.
What are the key properties of 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine has a molecular weight of 309.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine is sourced from PubChem (CID 115292627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).