5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole

C14H17N3O2S — CID 65142036

IUPAC5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOC1CNC(c2nc(CSc3ccccc3)no2)C1
InChIInChI=1S/C14H17N3O2S/c1-18-10-7-12(15-8-10)14-16-13(17-19-14)9-20-11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3
InChIKeyJQQHXTFZDYMLKE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.41
Rot. Bonds5

About 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole

5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65142036) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65142036
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOC1CNC(c2nc(CSc3ccccc3)no2)C1
InChIInChI=1S/C14H17N3O2S/c1-18-10-7-12(15-8-10)14-16-13(17-19-14)9-20-11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3
InChIKeyJQQHXTFZDYMLKE-UHFFFAOYSA-N
XLogP2.41
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 65142036) is 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole is COC1CNC(c2nc(CSc3ccccc3)no2)C1.
What is the InChIKey of 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is JQQHXTFZDYMLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-18-10-7-12(15-8-10)14-16-13(17-19-14)9-20-11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3.
What are the key properties of 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 291.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65142036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).