3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride

C26H20ClN5O3 — CID 158315071

IUPAC3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
SMILESCl.N#Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)cc1C#N
InChIInChI=1S/C26H19N5O3.ClH/c27-14-20-3-1-2-4-22(20)23-10-9-19(13-21(23)15-28)26-30-25(31-34-26)18-7-5-17(6-8-18)16-29-12-11-24(32)33;/h1-10,13,29H,11-12,16H2,(H,32,33);1H
InChIKeyUCXUXGVPQJZEIE-UHFFFAOYSA-N
MW485.93 g/mol
LogP4.80
Rot. Bonds8

About 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride

3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride (PubChem CID 158315071) has the molecular formula C26H20ClN5O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
PubChem CID158315071
Molecular FormulaC26H20ClN5O3
Molecular Weight485.93 g/mol
Exact Mass485.13
IUPAC Name3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
SMILESCl.N#Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)cc1C#N
InChIInChI=1S/C26H19N5O3.ClH/c27-14-20-3-1-2-4-22(20)23-10-9-19(13-21(23)15-28)26-30-25(31-34-26)18-7-5-17(6-8-18)16-29-12-11-24(32)33;/h1-10,13,29H,11-12,16H2,(H,32,33);1H
InChIKeyUCXUXGVPQJZEIE-UHFFFAOYSA-N
XLogP4.80
TPSA135.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781771
3-[[4-[5-[4-(2-cyanophenyl)-2-fluorophenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781702
3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 174704681
3-[[4-[N-[4-(2-cyanophenyl)-3-methylbenzoyl]carbamimidoyl]-3-methylphenyl]methylamino]propanoic acid
CID 140527012
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
3-[[1-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-quinolin-6-yl]methylamino]propanoic acid
CID 169192817
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123759498
3-[[4-[5-[5-methyl-4-(2-methylbutylsulfanylmethyl)furan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
CID 160916443
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride (CID 158315071) is 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride is Cl.N#Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)cc1C#N.
What is the InChIKey of 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?
The InChIKey is UCXUXGVPQJZEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3.ClH/c27-14-20-3-1-2-4-22(20)23-10-9-19(13-21(23)15-28)26-30-25(31-34-26)18-7-5-17(6-8-18)16-29-12-11-24(32)33;/h1-10,13,29H,11-12,16H2,(H,32,33);1H.
What are the key properties of 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride?
3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride has a molecular weight of 485.93 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 158315071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).