2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile

C17H14N4O — CID 110651950

IUPAC2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
SMILESCc1cccc(-c2nnc(CNc3ccccc3C#N)o2)c1
InChIInChI=1S/C17H14N4O/c1-12-5-4-7-13(9-12)17-21-20-16(22-17)11-19-15-8-3-2-6-14(15)10-18/h2-9,19H,11H2,1H3
InChIKeyGOXOXMLSTYVELO-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.53
Rot. Bonds4

About 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile (PubChem CID 110651950) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
PubChem CID110651950
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
SMILESCc1cccc(-c2nnc(CNc3ccccc3C#N)o2)c1
InChIInChI=1S/C17H14N4O/c1-12-5-4-7-13(9-12)17-21-20-16(22-17)11-19-15-8-3-2-6-14(15)10-18/h2-9,19H,11H2,1H3
InChIKeyGOXOXMLSTYVELO-UHFFFAOYSA-N
XLogP3.53
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
2,3-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 4665154
1-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 2243296
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylaniline
CID 4797349
N-cyclopropyl-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylamino]benzamide
CID 16296721
N,5-diphenyl-1,3,4-oxadiazole-2-carboxamide
CID 2813819
2-{[4-(2,5-Dimethylphenyl)piperazino]methyl}-5-phenyl-1,3,4-oxadiazole
CID 15990126
5-{[4-(4-Fluorophenyl)piperazinyl]methyl}-2-phenyl-1,3,4-oxadiazole
CID 2147285
1,5-Dimethyl-2-phenyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]pyrazol-3-one
CID 2147290
1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1H-indole
CID 3592988
2-{[4-(2,4-Dimethylphenyl)piperazino]methyl}-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 15989992
N-{[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-YL](phenyl)methyl}-2,5-dimethylaniline
CID 15990074

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile (CID 110651950) is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile is Cc1cccc(-c2nnc(CNc3ccccc3C#N)o2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
The InChIKey is GOXOXMLSTYVELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-12-5-4-7-13(9-12)17-21-20-16(22-17)11-19-15-8-3-2-6-14(15)10-18/h2-9,19H,11H2,1H3.
What are the key properties of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile?
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 110651950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).