N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide

C17H17N5O3 — CID 51106559

IUPACN,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
SMILESCc1ccccc1-c1noc(=O)n1CC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H17N5O3/c1-13-6-2-3-7-14(13)16-20-25-17(24)22(16)12-15(23)21(10-4-8-18)11-5-9-19/h2-3,6-7H,4-5,10-12H2,1H3
InChIKeyBWJDCIBEKWWVLY-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.47
Rot. Bonds7

About N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide

N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide (PubChem CID 51106559) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
PubChem CID51106559
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
SMILESCc1ccccc1-c1noc(=O)n1CC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H17N5O3/c1-13-6-2-3-7-14(13)16-20-25-17(24)22(16)12-15(23)21(10-4-8-18)11-5-9-19/h2-3,6-7H,4-5,10-12H2,1H3
InChIKeyBWJDCIBEKWWVLY-UHFFFAOYSA-N
XLogP1.47
TPSA115.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide (CID 51106559) is N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide is Cc1ccccc1-c1noc(=O)n1CC(=O)N(CCC#N)CCC#N.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide?
The InChIKey is BWJDCIBEKWWVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-13-6-2-3-7-14(13)16-20-25-17(24)22(16)12-15(23)21(10-4-8-18)11-5-9-19/h2-3,6-7H,4-5,10-12H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide?
N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide has a molecular weight of 339.36 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide is sourced from PubChem (CID 51106559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).