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

C12H21N5O — CID 116807868

IUPAC3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCN1CCN(c2noc(CC3CCCN3)n2)CC1
InChIInChI=1S/C12H21N5O/c1-16-5-7-17(8-6-16)12-14-11(18-15-12)9-10-3-2-4-13-10/h10,13H,2-9H2,1H3
InChIKeySXMNPACFMCKACK-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.12
Rot. Bonds3

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

3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 116807868) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID116807868
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCN1CCN(c2noc(CC3CCCN3)n2)CC1
InChIInChI=1S/C12H21N5O/c1-16-5-7-17(8-6-16)12-14-11(18-15-12)9-10-3-2-4-13-10/h10,13H,2-9H2,1H3
InChIKeySXMNPACFMCKACK-UHFFFAOYSA-N
XLogP0.12
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 116807598
3-propyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371732
3-piperidin-1-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116807073
5-(azepan-2-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazole
CID 116807687
3-cyclopentyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371735
5-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82007711
3-cycloheptyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 65389898
N-ethyl-N-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazol-3-amine
CID 116808442
3-(4-tert-butylcyclohexyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 65401812
3-(ethylsulfanylmethyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 65130998
3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 116809557
2-[5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078262

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 116807868) is 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is CN1CCN(c2noc(CC3CCCN3)n2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is SXMNPACFMCKACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-16-5-7-17(8-6-16)12-14-11(18-15-12)9-10-3-2-4-13-10/h10,13H,2-9H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 251.33 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116807868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).