5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole

C18H24N2O3 — CID 164635505

IUPAC5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole
SMILESCOC[C@H](C)c1nc(C2(c3ccc(C)cc3)CCOCC2)no1
InChIInChI=1S/C18H24N2O3/c1-13-4-6-15(7-5-13)18(8-10-22-11-9-18)17-19-16(23-20-17)14(2)12-21-3/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyJFEDVSVIQLCGBJ-AWEZNQCLSA-N
MW316.40 g/mol
LogP3.22
Rot. Bonds5

About 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole

5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole (PubChem CID 164635505) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole
PubChem CID164635505
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole
SMILESCOC[C@H](C)c1nc(C2(c3ccc(C)cc3)CCOCC2)no1
InChIInChI=1S/C18H24N2O3/c1-13-4-6-15(7-5-13)18(8-10-22-11-9-18)17-19-16(23-20-17)14(2)12-21-3/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyJFEDVSVIQLCGBJ-AWEZNQCLSA-N
XLogP3.22
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole (CID 164635505) is 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole is COC[C@H](C)c1nc(C2(c3ccc(C)cc3)CCOCC2)no1.
What is the InChIKey of 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
The InChIKey is JFEDVSVIQLCGBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-4-6-15(7-5-13)18(8-10-22-11-9-18)17-19-16(23-20-17)14(2)12-21-3/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole?
5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole has a molecular weight of 316.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-methoxypropan-2-yl]-3-[4-(4-methylphenyl)oxan-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 164635505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).