1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone

C28H27N3O2 — CID 42760384

IUPAC1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone
SMILESCc1ccc(-c2noc(C3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H27N3O2/c1-20-12-14-23(15-13-20)26-29-27(33-30-26)24-16-18-31(19-17-24)28(32)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3
InChIKeyDXKLGOGLSXMJGK-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.58
Rot. Bonds5

About 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone

1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone (PubChem CID 42760384) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone
PubChem CID42760384
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone
SMILESCc1ccc(-c2noc(C3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H27N3O2/c1-20-12-14-23(15-13-20)26-29-27(33-30-26)24-16-18-31(19-17-24)28(32)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3
InChIKeyDXKLGOGLSXMJGK-UHFFFAOYSA-N
XLogP5.58
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 42760385
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
(3,5-dimethylphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051382
(1-methylcyclopropyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136514881
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051395
(3-methyl-1,2-oxazol-5-yl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91946404
5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]-1-phenylpyridin-2-one
CID 91946434
(3-methyl-1,2-oxazol-5-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946331
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
2-phenyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 42760576
4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 4569000

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone (CID 42760384) is 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone is Cc1ccc(-c2noc(C3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone?
The InChIKey is DXKLGOGLSXMJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-20-12-14-23(15-13-20)26-29-27(33-30-26)24-16-18-31(19-17-24)28(32)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-25H,16-19H2,1H3.
What are the key properties of 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone?
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone has a molecular weight of 437.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 42760384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).