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

C15H18FN3OS — CID 83060391

IUPAC5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCC1(c2nc(CSc3ccccc3F)no2)CCCN1
InChIInChI=1S/C15H18FN3OS/c1-2-15(8-5-9-17-15)14-18-13(19-20-14)10-21-12-7-4-3-6-11(12)16/h3-4,6-7,17H,2,5,8-10H2,1H3
InChIKeyXJXADLJYMBJZLZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.49
Rot. Bonds5

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

5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 83060391) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID83060391
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCC1(c2nc(CSc3ccccc3F)no2)CCCN1
InChIInChI=1S/C15H18FN3OS/c1-2-15(8-5-9-17-15)14-18-13(19-20-14)10-21-12-7-4-3-6-11(12)16/h3-4,6-7,17H,2,5,8-10H2,1H3
InChIKeyXJXADLJYMBJZLZ-UHFFFAOYSA-N
XLogP3.49
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 83060391) is 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is CCC1(c2nc(CSc3ccccc3F)no2)CCCN1.
What is the InChIKey of 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XJXADLJYMBJZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-2-15(8-5-9-17-15)14-18-13(19-20-14)10-21-12-7-4-3-6-11(12)16/h3-4,6-7,17H,2,5,8-10H2,1H3.
What are the key properties of 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 307.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 83060391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).