4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

C13H21N5O — CID 106525786

IUPAC4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(C2CN(C)CCN2C)no1
InChIInChI=1S/C13H21N5O/c1-10(4-5-14)8-12-15-13(16-19-12)11-9-17(2)6-7-18(11)3/h10-11H,4,6-9H2,1-3H3
InChIKeyJZMPVJHBEPRQPL-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.08
Rot. Bonds4

About 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106525786) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106525786
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(C2CN(C)CCN2C)no1
InChIInChI=1S/C13H21N5O/c1-10(4-5-14)8-12-15-13(16-19-12)11-9-17(2)6-7-18(11)3/h10-11H,4,6-9H2,1-3H3
InChIKeyJZMPVJHBEPRQPL-UHFFFAOYSA-N
XLogP1.08
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106525786) is 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CC(CC#N)Cc1nc(C2CN(C)CCN2C)no1.
What is the InChIKey of 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is JZMPVJHBEPRQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-10(4-5-14)8-12-15-13(16-19-12)11-9-17(2)6-7-18(11)3/h10-11H,4,6-9H2,1-3H3.
What are the key properties of 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 263.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106525786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).