2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole

C16H21N3O — CID 110651713

IUPAC2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CN3CCCC(C)C3)o2)cc1
InChIInChI=1S/C16H21N3O/c1-12-5-7-14(8-6-12)16-18-17-15(20-16)11-19-9-3-4-13(2)10-19/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyAGRFFXPQLOUDLC-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.28
Rot. Bonds3

About 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 110651713) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID110651713
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CN3CCCC(C)C3)o2)cc1
InChIInChI=1S/C16H21N3O/c1-12-5-7-14(8-6-12)16-18-17-15(20-16)11-19-9-3-4-13(2)10-19/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyAGRFFXPQLOUDLC-UHFFFAOYSA-N
XLogP3.28
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 103898076
5-methyl-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-amine
CID 79992774
2-(3-methoxyphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 110652797
2-ethyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 94526415
1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 46405367
1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 60669557
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
[1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 60670195
[1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 60642415
2-tert-butyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 94114626
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593
ethyl (3S)-1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylate
CID 36795920

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole (CID 110651713) is 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CN3CCCC(C)C3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is AGRFFXPQLOUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-5-7-14(8-6-12)16-18-17-15(20-16)11-19-9-3-4-13(2)10-19/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 271.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 110651713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).