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

C52H54BI2N10O8S2- — CID 159466321

IUPACN-[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
SMILESCCC[I-]C.Cc1noc(C)c1-c1cc(-c2cccnc2-c2ccccc2)c2nc(NS(C)(=O)=O)[nH]c2c1.Cc1noc(C)c1-c1cc(I)c2nc(NS(C)(=O)=O)[nH]c2c1.OB(O)c1cccnc1-c1ccccc1
InChIInChI=1S/C24H21N5O3S.C13H13IN4O3S.C11H10BNO2.C4H10I/c1-14-21(15(2)32-28-14)17-12-19(23-20(13-17)26-24(27-23)29-33(3,30)31)18-10-7-11-25-22(18)16-8-5-4-6-9-16;1-6-11(7(2)21-17-6)8-4-9(14)12-10(5-8)15-13(16-12)18-22(3,19)20;14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-3-4-5-2/h4-13H,1-3H3,(H2,26,27,29);4-5H,1-3H3,(H2,15,16,18);1-8,14-15H;3-4H2,1-2H3/q;;;-1
InChIKeyKUARHALTQFXHJI-UHFFFAOYSA-N
MW1275.82 g/mol
LogP6.29
Rot. Bonds12

About 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

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 (PubChem CID 159466321) has the molecular formula C52H54BI2N10O8S2- and a molecular weight of 1275.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159466321
Molecular FormulaC52H54BI2N10O8S2-
Molecular Weight1275.82 g/mol
Exact Mass1275.18
IUPAC NameN-[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
SMILESCCC[I-]C.Cc1noc(C)c1-c1cc(-c2cccnc2-c2ccccc2)c2nc(NS(C)(=O)=O)[nH]c2c1.Cc1noc(C)c1-c1cc(I)c2nc(NS(C)(=O)=O)[nH]c2c1.OB(O)c1cccnc1-c1ccccc1
InChIInChI=1S/C24H21N5O3S.C13H13IN4O3S.C11H10BNO2.C4H10I/c1-14-21(15(2)32-28-14)17-12-19(23-20(13-17)26-24(27-23)29-33(3,30)31)18-10-7-11-25-22(18)16-8-5-4-6-9-16;1-6-11(7(2)21-17-6)8-4-9(14)12-10(5-8)15-13(16-12)18-22(3,19)20;14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-3-4-5-2/h4-13H,1-3H3,(H2,26,27,29);4-5H,1-3H3,(H2,15,16,18);1-8,14-15H;3-4H2,1-2H3/q;;;-1
InChIKeyKUARHALTQFXHJI-UHFFFAOYSA-N
XLogP6.29
TPSA268.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001275.82
LogP ≤ 56.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 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
4-[7-(2-ethoxy-3-pyridinyl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 158037863
4-[(cyclopentylamino)methylsulfonyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenyl-1H-benzimidazol-2-amine
CID 149428185
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-1H-benzimidazol-2-yl]cyclopropanesulfonamide;ethane
CID 145336378
4-[2-cyclopropyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;N-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-amine;4-[2-cyclopropyl-7-(2-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-[2-cyclopropyl-7-(3-methyl-4-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 161413176
4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282010
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
4-(cyclopentylmethylsulfonyl)-N-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-amine
CID 146801414
4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-1H-benzimidazol-2-amine
CID 121293110
ethyl 3-[[4-(cyclopentylamino)sulfanyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]amino]propanoate
CID 145336399
4-[2-butan-2-yl-7-(4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 144744363
N-cyclopentyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethylamino)-1H-benzimidazole-4-sulfonamide
CID 86282834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[I-]C.Cc1noc(C)c1-c1cc(-c2cccnc2-c2ccccc2)c2nc(NS(C)(=O)=O)[nH]c2c1.Cc1noc(C)c1-c1cc(I)c2nc(NS(C)(=O)=O)[nH]c2c1.OB(O)c1cccnc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KUARHALTQFXHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S.C13H13IN4O3S.C11H10BNO2.C4H10I/c1-14-21(15(2)32-28-14)17-12-19(23-20(13-17)26-24(27-23)29-33(3,30)31)18-10-7-11-25-22(18)16-8-5-4-6-9-16;1-6-11(7(2)21-17-6)8-4-9(14)12-10(5-8)15-13(16-12)18-22(3,19)20;14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-3-4-5-2/h4-13H,1-3H3,(H2,26,27,29);4-5H,1-3H3,(H2,15,16,18);1-8,14-15H;3-4H2,1-2H3/q;;;-1.
What are the key properties of 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?
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 has a molecular weight of 1275.82 g/mol, XLogP of 6.29, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159466321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).