6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid

C46H40BIN6O6 — CID 160745553

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid
SMILESCc1ccc2ccccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(=O)[nH]c12.Cc1ccc2ccccc2c1B(O)O.Cc1noc(C)c1-c1cc(I)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H19N3O2.C12H10IN3O2.C11H11BO2/c1-12-8-9-15-6-4-5-7-17(15)20(12)18-10-16(21-13(2)26-28-14(21)3)11-19-22(18)25-23(27)24-19;1-5-10(6(2)18-16-5)7-3-8(13)11-9(4-7)14-12(17)15-11;1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h4-11H,1-3H3,(H2,24,25,27);3-4H,1-2H3,(H2,14,15,17);2-7,13-14H,1H3
InChIKeyRWDMCZMXJRFRDF-UHFFFAOYSA-N
MW910.58 g/mol
LogP8.82
Rot. Bonds4

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid

6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid (PubChem CID 160745553) has the molecular formula C46H40BIN6O6 and a molecular weight of 910.58 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid
PubChem CID160745553
Molecular FormulaC46H40BIN6O6
Molecular Weight910.58 g/mol
Exact Mass910.21
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid
SMILESCc1ccc2ccccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(=O)[nH]c12.Cc1ccc2ccccc2c1B(O)O.Cc1noc(C)c1-c1cc(I)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H19N3O2.C12H10IN3O2.C11H11BO2/c1-12-8-9-15-6-4-5-7-17(15)20(12)18-10-16(21-13(2)26-28-14(21)3)11-19-22(18)25-23(27)24-19;1-5-10(6(2)18-16-5)7-3-8(13)11-9(4-7)14-12(17)15-11;1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h4-11H,1-3H3,(H2,24,25,27);3-4H,1-2H3,(H2,14,15,17);2-7,13-14H,1H3
InChIKeyRWDMCZMXJRFRDF-UHFFFAOYSA-N
XLogP8.82
TPSA189.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.58
LogP ≤ 58.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid with MolForge

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Related Compounds

3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 159395312
7-(3,5-dimethyl-1,2-oxazol-4-yl)naphthalen-1-ol
CID 155969514
5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-3H-1,3-benzoxazol-2-one;4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one;4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(1,4-dimethylpyrazol-5-yl)-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(1,4-dimethylpyrazol-5-yl)-3-methyl-1H-benzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-(6-methylquinolin-5-yl)-1H-benzimidazol-2-one;5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(6-methylquinolin-5-yl)-3H-1,3-benzoxazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-1,3-dihydrobenzimidazol-2-one;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]-1,6-dimethyl-3,4-dihydroquinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenylphenyl)-1,3-dihydrobenzimidazol-2-one
CID 157151951
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-4-carboxamide
CID 141409165
[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-pyridin-2-yl-quinolin-2-ylmethanol;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(hydroxy-pyridin-2-yl-quinolin-2-ylmethyl)-1,3-dihydrobenzimidazol-2-one;ethanol
CID 160525067
3-amino-5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one
CID 126692116
4-[(2,6-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
CID 86296582
3-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
CID 121442754
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-hydroxyethyl)-3-phenyl-1H-indol-2-one
CID 86281901
4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
CID 86296774
4-(1H-indazol-6-yl)-3,5-dimethyl-1,2-oxazole
CID 118937091
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]methanesulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]methanesulfonamide;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid
CID 159466321

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid (CID 160745553) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid is Cc1ccc2ccccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(=O)[nH]c12.Cc1ccc2ccccc2c1B(O)O.Cc1noc(C)c1-c1cc(I)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid?
The InChIKey is RWDMCZMXJRFRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C12H10IN3O2.C11H11BO2/c1-12-8-9-15-6-4-5-7-17(15)20(12)18-10-16(21-13(2)26-28-14(21)3)11-19-22(18)25-23(27)24-19;1-5-10(6(2)18-16-5)7-3-8(13)11-9(4-7)14-12(17)15-11;1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h4-11H,1-3H3,(H2,24,25,27);3-4H,1-2H3,(H2,14,15,17);2-7,13-14H,1H3.
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid has a molecular weight of 910.58 g/mol, XLogP of 8.82, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid is sourced from PubChem (CID 160745553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).