1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C22H21N3O2 — CID 4222127

IUPAC1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-c2noc(C3CCCN3C(=O)C=Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O2/c1-16-9-12-18(13-10-16)21-23-22(27-24-21)19-8-5-15-25(19)20(26)14-11-17-6-3-2-4-7-17/h2-4,6-7,9-14,19H,5,8,15H2,1H3
InChIKeyCSKMLDZJQDMZNU-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.42
Rot. Bonds4

About 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 4222127) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID4222127
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(-c2noc(C3CCCN3C(=O)C=Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O2/c1-16-9-12-18(13-10-16)21-23-22(27-24-21)19-8-5-15-25(19)20(26)14-11-17-6-3-2-4-7-17/h2-4,6-7,9-14,19H,5,8,15H2,1H3
InChIKeyCSKMLDZJQDMZNU-UHFFFAOYSA-N
XLogP4.42
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 42765189
1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
2-(3-methylphenyl)-1-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906354
2-(3-methylphenyl)-1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 98042119
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
(E)-1-[(2R)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984750
(2-fluorophenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 92956297
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
N-benzyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 5214054
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 4222127) is 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is Cc1ccc(-c2noc(C3CCCN3C(=O)C=Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is CSKMLDZJQDMZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16-9-12-18(13-10-16)21-23-22(27-24-21)19-8-5-15-25(19)20(26)14-11-17-6-3-2-4-7-17/h2-4,6-7,9-14,19H,5,8,15H2,1H3.
What are the key properties of 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 4222127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).