5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole

C18H24N2O3 — CID 124864024

IUPAC5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCC[C@@H]1C[C@@H](Cc2nc(Cc3ccc(OC)cc3)no2)CCO1
InChIInChI=1S/C18H24N2O3/c1-3-15-10-14(8-9-22-15)12-18-19-17(20-23-18)11-13-4-6-16(21-2)7-5-13/h4-7,14-15H,3,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyVVPYPISQJDIKTF-LSDHHAIUSA-N
MW316.40 g/mol
LogP3.42
Rot. Bonds6

About 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole

5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 124864024) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID124864024
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCC[C@@H]1C[C@@H](Cc2nc(Cc3ccc(OC)cc3)no2)CCO1
InChIInChI=1S/C18H24N2O3/c1-3-15-10-14(8-9-22-15)12-18-19-17(20-23-18)11-13-4-6-16(21-2)7-5-13/h4-7,14-15H,3,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyVVPYPISQJDIKTF-LSDHHAIUSA-N
XLogP3.42
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 124864024) is 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole is CC[C@@H]1C[C@@H](Cc2nc(Cc3ccc(OC)cc3)no2)CCO1.
What is the InChIKey of 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is VVPYPISQJDIKTF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-15-10-14(8-9-22-15)12-18-19-17(20-23-18)11-13-4-6-16(21-2)7-5-13/h4-7,14-15H,3,8-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole?
5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 316.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S)-2-ethyloxan-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 124864024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).