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

C24H25N3O2 — CID 46389295

IUPAC(E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(c3noc(-c4cccc(C)c4)n3)CC2)cc1
InChIInChI=1S/C24H25N3O2/c1-17-6-8-19(9-7-17)10-11-22(28)27-14-12-20(13-15-27)23-25-24(29-26-23)21-5-3-4-18(2)16-21/h3-11,16,20H,12-15H2,1-2H3/b11-10+
InChIKeyOLJBHMYFAVRIQH-ZHACJKMWSA-N
MW387.48 g/mol
LogP4.77
Rot. Bonds4

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

(E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 46389295) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID46389295
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(c3noc(-c4cccc(C)c4)n3)CC2)cc1
InChIInChI=1S/C24H25N3O2/c1-17-6-8-19(9-7-17)10-11-22(28)27-14-12-20(13-15-27)23-25-24(29-26-23)21-5-3-4-18(2)16-21/h3-11,16,20H,12-15H2,1-2H3/b11-10+
InChIKeyOLJBHMYFAVRIQH-ZHACJKMWSA-N
XLogP4.77
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 46389295) is (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC(c3noc(-c4cccc(C)c4)n3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OLJBHMYFAVRIQH-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-17-6-8-19(9-7-17)10-11-22(28)27-14-12-20(13-15-27)23-25-24(29-26-23)21-5-3-4-18(2)16-21/h3-11,16,20H,12-15H2,1-2H3/b11-10+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 387.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46389295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).