2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone

C24H28N4O3 — CID 86937009

IUPAC2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nc(CN(CC(=O)N3CCCCC3)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C24H28N4O3/c1-18-6-10-20(11-7-18)28(17-23(29)27-14-4-3-5-15-27)16-22-25-24(31-26-22)19-8-12-21(30-2)13-9-19/h6-13H,3-5,14-17H2,1-2H3
InChIKeyPXKJIESSWFUZCV-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.07
Rot. Bonds7

About 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone

2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone (PubChem CID 86937009) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone
PubChem CID86937009
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nc(CN(CC(=O)N3CCCCC3)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C24H28N4O3/c1-18-6-10-20(11-7-18)28(17-23(29)27-14-4-3-5-15-27)16-22-25-24(31-26-22)19-8-12-21(30-2)13-9-19/h6-13H,3-5,14-17H2,1-2H3
InChIKeyPXKJIESSWFUZCV-UHFFFAOYSA-N
XLogP4.07
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
2-[4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]anilino]-1-piperidin-1-ylethanone
CID 75433703
1-(4-methoxyphenyl)-N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 86934297
N-(4-methoxyphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-4-carboxamide
CID 50814495
2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220045
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate
CID 95635741
3-(2,5-dimethoxyphenyl)-N-(4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 86934270
N-(4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)ethanesulfonamide
CID 778408
N-ethyl-2-[ethyl-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]amino]acetamide
CID 134001035
ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 46508849
2-(4-methyl-N-methylperoxysulfanylanilino)-1-piperidin-1-ylethanone
CID 88576022

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone (CID 86937009) is 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone is COc1ccc(-c2nc(CN(CC(=O)N3CCCCC3)c3ccc(C)cc3)no2)cc1.
What is the InChIKey of 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone?
The InChIKey is PXKJIESSWFUZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-18-6-10-20(11-7-18)28(17-23(29)27-14-4-3-5-15-27)16-22-25-24(31-26-22)19-8-12-21(30-2)13-9-19/h6-13H,3-5,14-17H2,1-2H3.
What are the key properties of 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone?
2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone has a molecular weight of 420.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 86937009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).