3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

C22H33N3O — CID 155012950

IUPAC3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESCCCCCCCCCCc1ccc(-c2noc(C3CCNC3)n2)cc1
InChIInChI=1S/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-24-22(26-25-21)20-15-16-23-17-20/h11-14,20,23H,2-10,15-17H2,1H3
InChIKeyASFYSVRBFDPJGW-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.50
Rot. Bonds11

About 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (PubChem CID 155012950) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
PubChem CID155012950
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESCCCCCCCCCCc1ccc(-c2noc(C3CCNC3)n2)cc1
InChIInChI=1S/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-24-22(26-25-21)20-15-16-23-17-20/h11-14,20,23H,2-10,15-17H2,1H3
InChIKeyASFYSVRBFDPJGW-UHFFFAOYSA-N
XLogP5.50
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.50
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

5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
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 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (CID 155012950) is 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is CCCCCCCCCCc1ccc(-c2noc(C3CCNC3)n2)cc1.
What is the InChIKey of 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The InChIKey is ASFYSVRBFDPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-24-22(26-25-21)20-15-16-23-17-20/h11-14,20,23H,2-10,15-17H2,1H3.
What are the key properties of 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole has a molecular weight of 355.53 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 155012950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).