2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole

C21H30N4O3S — CID 125020048

IUPAC2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
SMILESCc1ccccc1CN1CCC(c2nnc([C@H]3CCCCN3S(C)(=O)=O)o2)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-7-3-4-8-18(16)15-24-13-10-17(11-14-24)20-22-23-21(28-20)19-9-5-6-12-25(19)29(2,26)27/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3/t19-/m1/s1
InChIKeyYAHFWKCPGAXVBZ-LJQANCHMSA-N
MW418.56 g/mol
LogP3.24
Rot. Bonds5

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

2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole (PubChem CID 125020048) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
PubChem CID125020048
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
SMILESCc1ccccc1CN1CCC(c2nnc([C@H]3CCCCN3S(C)(=O)=O)o2)CC1
InChIInChI=1S/C21H30N4O3S/c1-16-7-3-4-8-18(16)15-24-13-10-17(11-14-24)20-22-23-21(28-20)19-9-5-6-12-25(19)29(2,26)27/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3/t19-/m1/s1
InChIKeyYAHFWKCPGAXVBZ-LJQANCHMSA-N
XLogP3.24
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-(1-methylsulfonylpiperidin-2-yl)-1,3,4-oxadiazole
CID 110247251
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 124955056
2-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-ethylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 95805427
2-methyl-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 95841554
1-[2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 110083144
1-[(2R)-2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 125017606
[4-[5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 95805436
2-cyclobutyl-5-(1-ethylsulfonylpiperidin-2-yl)-1,3,4-oxadiazole
CID 128991904
2-cyclobutyl-5-[1-(3-methylphenyl)sulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 136542510
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 47134698
2-methyl-5-[(2S)-1-(2-methylphenyl)sulfonylazepan-2-yl]-1,3,4-oxadiazole
CID 164630808
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole (CID 125020048) is 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole is Cc1ccccc1CN1CCC(c2nnc([C@H]3CCCCN3S(C)(=O)=O)o2)CC1.
What is the InChIKey of 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The InChIKey is YAHFWKCPGAXVBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-7-3-4-8-18(16)15-24-13-10-17(11-14-24)20-22-23-21(28-20)19-9-5-6-12-25(19)29(2,26)27/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole has a molecular weight of 418.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 125020048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).