4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile

C18H15ClN4O — CID 96564419

IUPAC4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1ccc(C#N)cc1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN4O/c1-12(21-11-14-4-2-13(10-20)3-5-14)17-22-18(24-23-17)15-6-8-16(19)9-7-15/h2-9,12,21H,11H2,1H3/t12-/m1/s1
InChIKeyHIJJYVDVLQFHNJ-GFCCVEGCSA-N
MW338.80 g/mol
LogP4.11
Rot. Bonds5

About 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile

4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile (PubChem CID 96564419) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile
PubChem CID96564419
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1ccc(C#N)cc1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN4O/c1-12(21-11-14-4-2-13(10-20)3-5-14)17-22-18(24-23-17)15-6-8-16(19)9-7-15/h2-9,12,21H,11H2,1H3/t12-/m1/s1
InChIKeyHIJJYVDVLQFHNJ-GFCCVEGCSA-N
XLogP4.11
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile with MolForge

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Related Compounds

4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 104656617
5-[[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]pyrazine-2-carbonitrile
CID 124571734
4-[3-(1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 102660571
6-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylamino]pyridazine-3-carbonitrile
CID 133418962
4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile
CID 78961485
(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-[[(1R)-cyclohex-3-en-1-yl]methyl]ethanamine
CID 99816062
(2R)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
CID 119344422
1-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-hydroxybutyl)urea
CID 111861205
(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride
CID 119344413
2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylamino]-N,N-dimethylpropanamide
CID 75521519
N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119820192
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325011

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile (CID 96564419) is 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile is C[C@@H](NCc1ccc(C#N)cc1)c1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile?
The InChIKey is HIJJYVDVLQFHNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-12(21-11-14-4-2-13(10-20)3-5-14)17-22-18(24-23-17)15-6-8-16(19)9-7-15/h2-9,12,21H,11H2,1H3/t12-/m1/s1.
What are the key properties of 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile?
4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile has a molecular weight of 338.80 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 96564419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).