N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid

C57H66BI2N10O8S2- — CID 157418601

IUPACN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid
SMILESC.CCC[I-]C.Cc1noc(C)c1-c1cc(-c2cccnc2-c2ccccc2)c2nc(NS(=O)(=O)C(C)C)[nH]c2c1.Cc1noc(C)c1-c1cc(I)c2nc(NS(=O)(=O)C(C)C)[nH]c2c1.OB(O)c1cccnc1-c1ccccc1
InChIInChI=1S/C26H25N5O3S.C15H17IN4O3S.C11H10BNO2.C4H10I.CH4/c1-15(2)35(32,33)31-26-28-22-14-19(23-16(3)30-34-17(23)4)13-21(25(22)29-26)20-11-8-12-27-24(20)18-9-6-5-7-10-18;1-7(2)24(21,22)20-15-17-12-6-10(5-11(16)14(12)18-15)13-8(3)19-23-9(13)4;14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-3-4-5-2;/h5-15H,1-4H3,(H2,28,29,31);5-7H,1-4H3,(H2,17,18,20);1-8,14-15H;3-4H2,1-2H3;1H4/q;;;-1;
InChIKeyLHEGBSJQBDDWGS-UHFFFAOYSA-N
MW1347.97 g/mol
LogP8.48
Rot. Bonds14

About N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid

N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid (PubChem CID 157418601) has the molecular formula C57H66BI2N10O8S2- and a molecular weight of 1347.97 g/mol. Its IUPAC name is N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid
PubChem CID157418601
Molecular FormulaC57H66BI2N10O8S2-
Molecular Weight1347.97 g/mol
Exact Mass1347.27
IUPAC NameN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid
SMILESC.CCC[I-]C.Cc1noc(C)c1-c1cc(-c2cccnc2-c2ccccc2)c2nc(NS(=O)(=O)C(C)C)[nH]c2c1.Cc1noc(C)c1-c1cc(I)c2nc(NS(=O)(=O)C(C)C)[nH]c2c1.OB(O)c1cccnc1-c1ccccc1
InChIInChI=1S/C26H25N5O3S.C15H17IN4O3S.C11H10BNO2.C4H10I.CH4/c1-15(2)35(32,33)31-26-28-22-14-19(23-16(3)30-34-17(23)4)13-21(25(22)29-26)20-11-8-12-27-24(20)18-9-6-5-7-10-18;1-7(2)24(21,22)20-15-17-12-6-10(5-11(16)14(12)18-15)13-8(3)19-23-9(13)4;14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-3-4-5-2;/h5-15H,1-4H3,(H2,28,29,31);5-7H,1-4H3,(H2,17,18,20);1-8,14-15H;3-4H2,1-2H3;1H4/q;;;-1;
InChIKeyLHEGBSJQBDDWGS-UHFFFAOYSA-N
XLogP8.48
TPSA268.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.97
LogP ≤ 58.48
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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic 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

N-(6-(3,5-dimethylisoxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-2-yl)-3,3,3-trifluoropropane-1-sulfonamide
CID 117689560
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]propane-1-sulfonamide
CID 117692488
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]propane-2-sulfonamide
CID 117692507
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]cyclobutanesulfonamide
CID 117692508
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]methanesulfonamide
CID 117692527
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]-2-methylpropane-1-sulfonamide
CID 117692533
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]cyclopropanesulfonamide
CID 117692534
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]ethanesulfonamide
CID 117692543
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-4-[hydroxy(dipyridin-2-yl)methyl]-1H-benzimidazol-2-yl]cyclopentanesulfonamide
CID 117692544
N-[22-[5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)-1H-benzimidazol-4-yl]quinolin-2-yl]-3-methyl-4-oxa-5,13,20,22-tetrazahexacyclo[16.6.1.17,11.02,6.012,17.019,23]hexacosa-1(25),2,5,7,9,11(26),12(17),13,15,18,20,23-dodecaen-21-yl]cyclopropanesulfonamide
CID 134571789
N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide
CID 144744212
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide;methane;1-methyliodanuidylpropane;(6-methylquinolin-5-yl)boronic acid
CID 157720004

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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid (CID 157418601) is N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid is C.CCC[I-]C.Cc1noc(C)c1-c1cc(-c2cccnc2-c2ccccc2)c2nc(NS(=O)(=O)C(C)C)[nH]c2c1.Cc1noc(C)c1-c1cc(I)c2nc(NS(=O)(=O)C(C)C)[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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid?
The InChIKey is LHEGBSJQBDDWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S.C15H17IN4O3S.C11H10BNO2.C4H10I.CH4/c1-15(2)35(32,33)31-26-28-22-14-19(23-16(3)30-34-17(23)4)13-21(25(22)29-26)20-11-8-12-27-24(20)18-9-6-5-7-10-18;1-7(2)24(21,22)20-15-17-12-6-10(5-11(16)14(12)18-15)13-8(3)19-23-9(13)4;14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-3-4-5-2;/h5-15H,1-4H3,(H2,28,29,31);5-7H,1-4H3,(H2,17,18,20);1-8,14-15H;3-4H2,1-2H3;1H4/q;;;-1;.
What are the key properties of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid?
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1H-benzimidazol-2-yl]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid has a molecular weight of 1347.97 g/mol, XLogP of 8.48, 14 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]propane-2-sulfonamide;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenyl-3-pyridinyl)-1H-benzimidazol-2-yl]propane-2-sulfonamide;methane;1-methyliodanuidylpropane;(2-phenyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 157418601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).