2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole

C17H22N2O3 — CID 164634348

IUPAC2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCC[C@H](Oc1ccccc1C)c1nnc(C2CCOCC2)o1
InChIInChI=1S/C17H22N2O3/c1-3-14(21-15-7-5-4-6-12(15)2)17-19-18-16(22-17)13-8-10-20-11-9-13/h4-7,13-14H,3,8-11H2,1-2H3/t14-/m0/s1
InChIKeyLHNMWMXLXLSGHG-AWEZNQCLSA-N
MW302.37 g/mol
LogP3.80
Rot. Bonds5

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

2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole (PubChem CID 164634348) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
PubChem CID164634348
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
SMILESCC[C@H](Oc1ccccc1C)c1nnc(C2CCOCC2)o1
InChIInChI=1S/C17H22N2O3/c1-3-14(21-15-7-5-4-6-12(15)2)17-19-18-16(22-17)13-8-10-20-11-9-13/h4-7,13-14H,3,8-11H2,1-2H3/t14-/m0/s1
InChIKeyLHNMWMXLXLSGHG-AWEZNQCLSA-N
XLogP3.80
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole (CID 164634348) is 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole is CC[C@H](Oc1ccccc1C)c1nnc(C2CCOCC2)o1.
What is the InChIKey of 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
The InChIKey is LHNMWMXLXLSGHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-14(21-15-7-5-4-6-12(15)2)17-19-18-16(22-17)13-8-10-20-11-9-13/h4-7,13-14H,3,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole?
2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole has a molecular weight of 302.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2-methylphenoxy)propyl]-5-(oxan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 164634348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).