[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid

C25H24BClN2O5 — CID 174012432

IUPAC[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid
SMILESCOc1ccc(Cl)cc1-c1cccc(C2=NOC(Cc3ccccc3)(C(=O)NCB(O)O)C2)c1
InChIInChI=1S/C25H24BClN2O5/c1-33-23-11-10-20(27)13-21(23)18-8-5-9-19(12-18)22-15-25(34-29-22,24(30)28-16-26(31)32)14-17-6-3-2-4-7-17/h2-13,31-32H,14-16H2,1H3,(H,28,30)
InChIKeyPMPBKZYIPRIYCK-UHFFFAOYSA-N
MW478.74 g/mol
LogP3.25
Rot. Bonds8

About [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid

[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid (PubChem CID 174012432) has the molecular formula C25H24BClN2O5 and a molecular weight of 478.74 g/mol. Its IUPAC name is [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid
PubChem CID174012432
Molecular FormulaC25H24BClN2O5
Molecular Weight478.74 g/mol
Exact Mass478.15
IUPAC Name[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid
SMILESCOc1ccc(Cl)cc1-c1cccc(C2=NOC(Cc3ccccc3)(C(=O)NCB(O)O)C2)c1
InChIInChI=1S/C25H24BClN2O5/c1-33-23-11-10-20(27)13-21(23)18-8-5-9-19(12-18)22-15-25(34-29-22,24(30)28-16-26(31)32)14-17-6-3-2-4-7-17/h2-13,31-32H,14-16H2,1H3,(H,28,30)
InChIKeyPMPBKZYIPRIYCK-UHFFFAOYSA-N
XLogP3.25
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.74
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid 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

[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
2-[3-(3,4-dimethoxyphenyl)-5-(pyridin-2-ylcarbamoyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 4895396
[3-(3-chlorophenyl)-4-methoxyphenyl]methyl hydrogen carbonate
CID 141248604
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371789
(2S)-N-(2-acetamidoethyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 124970605
N-[[3-(5-chloro-2-methoxyphenyl)phenyl]methyl]propan-2-amine
CID 61033468
methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371731
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683
methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
CID 82371729
(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 95806174

Frequently Asked Questions

What is the IUPAC name of [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid?
The IUPAC name of [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid (CID 174012432) is [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid.
What is the SMILES notation for [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid?
The canonical SMILES for [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid is COc1ccc(Cl)cc1-c1cccc(C2=NOC(Cc3ccccc3)(C(=O)NCB(O)O)C2)c1.
What is the InChIKey of [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid?
The InChIKey is PMPBKZYIPRIYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BClN2O5/c1-33-23-11-10-20(27)13-21(23)18-8-5-9-19(12-18)22-15-25(34-29-22,24(30)28-16-26(31)32)14-17-6-3-2-4-7-17/h2-13,31-32H,14-16H2,1H3,(H,28,30).
What are the key properties of [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid?
[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid has a molecular weight of 478.74 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid is sourced from PubChem (CID 174012432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).