3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

C18H25N3O2 — CID 97179482

IUPAC3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCCCOc1c(C)cc(-c2noc([C@@H]3CCCCN3)n2)cc1C
InChIInChI=1S/C18H25N3O2/c1-4-9-22-16-12(2)10-14(11-13(16)3)17-20-18(23-21-17)15-7-5-6-8-19-15/h10-11,15,19H,4-9H2,1-3H3/t15-/m0/s1
InChIKeyKLGGHIGXDYLJET-HNNXBMFYSA-N
MW315.42 g/mol
LogP3.96
Rot. Bonds5

About 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 97179482) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
PubChem CID97179482
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCCCOc1c(C)cc(-c2noc([C@@H]3CCCCN3)n2)cc1C
InChIInChI=1S/C18H25N3O2/c1-4-9-22-16-12(2)10-14(11-13(16)3)17-20-18(23-21-17)15-7-5-6-8-19-15/h10-11,15,19H,4-9H2,1-3H3/t15-/m0/s1
InChIKeyKLGGHIGXDYLJET-HNNXBMFYSA-N
XLogP3.96
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (CID 97179482) is 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is CCCOc1c(C)cc(-c2noc([C@@H]3CCCCN3)n2)cc1C.
What is the InChIKey of 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is KLGGHIGXDYLJET-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-9-22-16-12(2)10-14(11-13(16)3)17-20-18(23-21-17)15-7-5-6-8-19-15/h10-11,15,19H,4-9H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 315.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-propoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97179482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).