methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde

C20H27N3O2 — CID 143529828

IUPACmethylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
SMILESCC1CCC1.Cc1ccc(-c2noc(C3CCCN(C=O)C3)n2)cc1
InChIInChI=1S/C15H17N3O2.C5H10/c1-11-4-6-12(7-5-11)14-16-15(20-17-14)13-3-2-8-18(9-13)10-19;1-5-3-2-4-5/h4-7,10,13H,2-3,8-9H2,1H3;5H,2-4H2,1H3
InChIKeyPHYBDNROFSVQIE-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.19
Rot. Bonds3

About methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde

methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde (PubChem CID 143529828) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Namemethylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
PubChem CID143529828
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Namemethylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
SMILESCC1CCC1.Cc1ccc(-c2noc(C3CCCN(C=O)C3)n2)cc1
InChIInChI=1S/C15H17N3O2.C5H10/c1-11-4-6-12(7-5-11)14-16-15(20-17-14)13-3-2-8-18(9-13)10-19;1-5-3-2-4-5/h4-7,10,13H,2-3,8-9H2,1H3;5H,2-4H2,1H3
InChIKeyPHYBDNROFSVQIE-UHFFFAOYSA-N
XLogP4.19
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
(2-methylphenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226141
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
(4-fluorophenyl)-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456768
5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3226125
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 137439420
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
3-(4-methylphenyl)-5-[(3R)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456647
3-(4-chlorophenyl)-5-[(3R)-1-methylpiperidin-3-yl]-1,2,4-oxadiazole
CID 95276072
(3-fluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226144
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220

Frequently Asked Questions

What is the IUPAC name of methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
The IUPAC name of methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde (CID 143529828) is methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
The canonical SMILES for methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde is CC1CCC1.Cc1ccc(-c2noc(C3CCCN(C=O)C3)n2)cc1.
What is the InChIKey of methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
The InChIKey is PHYBDNROFSVQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C5H10/c1-11-4-6-12(7-5-11)14-16-15(20-17-14)13-3-2-8-18(9-13)10-19;1-5-3-2-4-5/h4-7,10,13H,2-3,8-9H2,1H3;5H,2-4H2,1H3.
What are the key properties of methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde has a molecular weight of 341.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 143529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).