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

C22H21N3O2 — CID 42765189

IUPAC(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cccc(-c2noc(C3CCCN3C(=O)/C=C/c3ccccc3)n2)c1
InChIInChI=1S/C22H21N3O2/c1-16-7-5-10-18(15-16)21-23-22(27-24-21)19-11-6-14-25(19)20(26)13-12-17-8-3-2-4-9-17/h2-5,7-10,12-13,15,19H,6,11,14H2,1H3/b13-12+
InChIKeyNHNNAIBIVGEZQU-OUKQBFOZSA-N
MW359.43 g/mol
LogP4.42
Rot. Bonds4

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

(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42765189) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID42765189
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cccc(-c2noc(C3CCCN3C(=O)/C=C/c3ccccc3)n2)c1
InChIInChI=1S/C22H21N3O2/c1-16-7-5-10-18(15-16)21-23-22(27-24-21)19-11-6-14-25(19)20(26)13-12-17-8-3-2-4-9-17/h2-5,7-10,12-13,15,19H,6,11,14H2,1H3/b13-12+
InChIKeyNHNNAIBIVGEZQU-OUKQBFOZSA-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

1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 4222127
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 42765155
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304
(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765191
(2S)-N-cyclopentyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95116675
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
(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 95116695
2-(4-methylphenoxy)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 53206144
N-(2-chlorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53206213
(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 42764578

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 42765189) is (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is Cc1cccc(-c2noc(C3CCCN3C(=O)/C=C/c3ccccc3)n2)c1.
What is the InChIKey of (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is NHNNAIBIVGEZQU-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16-7-5-10-18(15-16)21-23-22(27-24-21)19-11-6-14-25(19)20(26)13-12-17-8-3-2-4-9-17/h2-5,7-10,12-13,15,19H,6,11,14H2,1H3/b13-12+.
What are the key properties of (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-[3-(3-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 (E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42765189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).