2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde

C25H34N4O3 — CID 134478113

IUPAC2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde
SMILESCC(C)N(C)c1cc(-c2noc(C3CCN(C(=O)CC4(C)CC4)CC3)n2)ccc1CC=O
InChIInChI=1S/C25H34N4O3/c1-17(2)28(4)21-15-20(6-5-18(21)9-14-30)23-26-24(32-27-23)19-7-12-29(13-8-19)22(31)16-25(3)10-11-25/h5-6,14-15,17,19H,7-13,16H2,1-4H3
InChIKeyVXFPQJOCCRPQBS-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.22
Rot. Bonds8

About 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde

2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde (PubChem CID 134478113) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde
PubChem CID134478113
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde
SMILESCC(C)N(C)c1cc(-c2noc(C3CCN(C(=O)CC4(C)CC4)CC3)n2)ccc1CC=O
InChIInChI=1S/C25H34N4O3/c1-17(2)28(4)21-15-20(6-5-18(21)9-14-30)23-26-24(32-27-23)19-7-12-29(13-8-19)22(31)16-25(3)10-11-25/h5-6,14-15,17,19H,7-13,16H2,1-4H3
InChIKeyVXFPQJOCCRPQBS-UHFFFAOYSA-N
XLogP4.22
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylcyclopropyl)-1-[4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 134478123
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 153382500
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946410
1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 50925902
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
(1-methylcyclopropyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136514881
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
N-[4-[2-[4-[3-(4-acetamidophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53130348
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760259
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 50925907

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde (CID 134478113) is 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde is CC(C)N(C)c1cc(-c2noc(C3CCN(C(=O)CC4(C)CC4)CC3)n2)ccc1CC=O.
What is the InChIKey of 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde?
The InChIKey is VXFPQJOCCRPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17(2)28(4)21-15-20(6-5-18(21)9-14-30)23-26-24(32-27-23)19-7-12-29(13-8-19)22(31)16-25(3)10-11-25/h5-6,14-15,17,19H,7-13,16H2,1-4H3.
What are the key properties of 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde?
2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde has a molecular weight of 438.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-[2-(1-methylcyclopropyl)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-[methyl(propan-2-yl)amino]phenyl]acetaldehyde is sourced from PubChem (CID 134478113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).