1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile

C15H17N5O — CID 79094644

IUPAC1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile
SMILESCc1ccccc1-c1noc(CN2CCNCC2C#N)n1
InChIInChI=1S/C15H17N5O/c1-11-4-2-3-5-13(11)15-18-14(21-19-15)10-20-7-6-17-9-12(20)8-16/h2-5,12,17H,6-7,9-10H2,1H3
InChIKeyCLTGBYATZDZGKV-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.34
Rot. Bonds3

About 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile

1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile (PubChem CID 79094644) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile
PubChem CID79094644
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile
SMILESCc1ccccc1-c1noc(CN2CCNCC2C#N)n1
InChIInChI=1S/C15H17N5O/c1-11-4-2-3-5-13(11)15-18-14(21-19-15)10-20-7-6-17-9-12(20)8-16/h2-5,12,17H,6-7,9-10H2,1H3
InChIKeyCLTGBYATZDZGKV-UHFFFAOYSA-N
XLogP1.34
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085444
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085368
1-(1,3-benzoxazol-2-ylmethyl)piperazine-2-carbonitrile
CID 79085147
1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085339
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-2-carbonitrile
CID 79085040
3-(2-methylphenyl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 94540047
5-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 82714094
N-methyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine
CID 81492893
5-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 82713468
5-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 82713825
1-(pyrimidin-2-ylmethyl)piperazine-2-carbonitrile
CID 79086103
5-[(2-methylpiperazin-1-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119916503

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile (CID 79094644) is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile is Cc1ccccc1-c1noc(CN2CCNCC2C#N)n1.
What is the InChIKey of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile?
The InChIKey is CLTGBYATZDZGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-11-4-2-3-5-13(11)15-18-14(21-19-15)10-20-7-6-17-9-12(20)8-16/h2-5,12,17H,6-7,9-10H2,1H3.
What are the key properties of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile?
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79094644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).