3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole

C12H20N4O — CID 115077325

IUPAC3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CCC(c2noc(CC3CCNC3)n2)NC1
InChIInChI=1S/C12H20N4O/c1-2-5-14-10(3-1)12-15-11(17-16-12)7-9-4-6-13-8-9/h9-10,13-14H,1-8H2
InChIKeyXEDLQNNGNXKFQY-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.04
Rot. Bonds3

About 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole

3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 115077325) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID115077325
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CCC(c2noc(CC3CCNC3)n2)NC1
InChIInChI=1S/C12H20N4O/c1-2-5-14-10(3-1)12-15-11(17-16-12)7-9-4-6-13-8-9/h9-10,13-14H,1-8H2
InChIKeyXEDLQNNGNXKFQY-UHFFFAOYSA-N
XLogP1.04
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclobutylmethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104879874
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80621101
5-(oxolan-3-ylmethyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 115077336
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705
N,N-dimethyl-1-(3-piperidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 63189531
5-(cyclopropylmethoxymethyl)-3-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 99727953
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
3-(oxolan-3-yl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120842315
5-pyrrolidin-2-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 115080912
(3S)-3-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 97345709
3-(oxan-4-yl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 97052953

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole (CID 115077325) is 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole is C1CCC(c2noc(CC3CCNC3)n2)NC1.
What is the InChIKey of 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is XEDLQNNGNXKFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-5-14-10(3-1)12-15-11(17-16-12)7-9-4-6-13-8-9/h9-10,13-14H,1-8H2.
What are the key properties of 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole?
3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 236.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-2-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 115077325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).