5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole

C23H35N3O — CID 154661001

IUPAC5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-11-19-12-14-20(15-13-19)22-25-23(27-26-22)21-16-17-24-18-21/h12-15,21,24H,2-11,16-18H2,1H3/t21-/m1/s1
InChIKeyCQNJNMLTFGLIDP-OAQYLSRUSA-N
MW369.55 g/mol
LogP5.89
Rot. Bonds12

About 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole

5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole (PubChem CID 154661001) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
PubChem CID154661001
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-11-19-12-14-20(15-13-19)22-25-23(27-26-22)21-16-17-24-18-21/h12-15,21,24H,2-11,16-18H2,1H3/t21-/m1/s1
InChIKeyCQNJNMLTFGLIDP-OAQYLSRUSA-N
XLogP5.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154661041
3-(4-ethylphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43627411
N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660711
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 154660733
[(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 154661021
3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole
CID 154660847

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole (CID 154661001) is 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole is CCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCNC3)n2)cc1.
What is the InChIKey of 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole?
The InChIKey is CQNJNMLTFGLIDP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-11-19-12-14-20(15-13-19)22-25-23(27-26-22)21-16-17-24-18-21/h12-15,21,24H,2-11,16-18H2,1H3/t21-/m1/s1.
What are the key properties of 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole?
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole has a molecular weight of 369.55 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 154661001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).