5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

C13H17N3O2S — CID 97228289

IUPAC5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOc1ccc(CS[C@H](C)c2nc(C)no2)nc1
InChIInChI=1S/C13H17N3O2S/c1-4-17-12-6-5-11(14-7-12)8-19-9(2)13-15-10(3)16-18-13/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyGWAGSWKZJUSZTF-SECBINFHSA-N
MW279.37 g/mol
LogP3.17
Rot. Bonds6

About 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 97228289) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID97228289
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOc1ccc(CS[C@H](C)c2nc(C)no2)nc1
InChIInChI=1S/C13H17N3O2S/c1-4-17-12-6-5-11(14-7-12)8-19-9(2)13-15-10(3)16-18-13/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyGWAGSWKZJUSZTF-SECBINFHSA-N
XLogP3.17
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 97228289) is 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is CCOc1ccc(CS[C@H](C)c2nc(C)no2)nc1.
What is the InChIKey of 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GWAGSWKZJUSZTF-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-17-12-6-5-11(14-7-12)8-19-9(2)13-15-10(3)16-18-13/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1.
What are the key properties of 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 279.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(5-ethoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 97228289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).