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

C11H17N5O — CID 79085368

IUPAC1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
SMILESCC(C)c1noc(CN2CCNCC2C#N)n1
InChIInChI=1S/C11H17N5O/c1-8(2)11-14-10(17-15-11)7-16-4-3-13-6-9(16)5-12/h8-9,13H,3-4,6-7H2,1-2H3
InChIKeyZXBQQEMEWAIBCH-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.49
Rot. Bonds3

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

1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79085368) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
PubChem CID79085368
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
SMILESCC(C)c1noc(CN2CCNCC2C#N)n1
InChIInChI=1S/C11H17N5O/c1-8(2)11-14-10(17-15-11)7-16-4-3-13-6-9(16)5-12/h8-9,13H,3-4,6-7H2,1-2H3
InChIKeyZXBQQEMEWAIBCH-UHFFFAOYSA-N
XLogP0.49
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-5-piperazin-2-yl-1,2,4-oxadiazole
CID 14742608
1-[1-(3-Ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine
CID 54592609
1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine
CID 28063751
1-(1-(3-Methyl-1,2,4-oxadiazol-5-yl)ethyl)piperazine
CID 54592607
1-Methyl-3-(3-methyl-1,2,4-oxadiazol-5-YL)piperazine
CID 14742613
N-isopropyl-2-(4-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)acetamide
CID 16189997
3-Ethyl-5-[1-(4-methylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 42946511
5-[(4-Ethylpiperazin-1-yl)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 47020900
3-Ethyl-5-[1-(4-ethylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 47022418
5-[[4-(3-Methylbutyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47039404
5-[[4-(3-Methylbutyl)piperazin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 47039405
N-[[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]acetamide
CID 47219829

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile (CID 79085368) is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile is CC(C)c1noc(CN2CCNCC2C#N)n1.
What is the InChIKey of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is ZXBQQEMEWAIBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-8(2)11-14-10(17-15-11)7-16-4-3-13-6-9(16)5-12/h8-9,13H,3-4,6-7H2,1-2H3.
What are the key properties of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile?
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).