3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane

C65H88BBr2N11O13 — CID 157371671

IUPAC3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane
SMILESC.CCOC(OCC)(OCC)OCC.CCOc1nc2c(-c3c(C)noc3C)cc(-c3c(C)noc3C)cc2[nH]1.CCOc1nc2c(Br)cc(-c3c(C)noc3C)cc2[nH]1.Cc1noc(C)c1-c1cc(N)c(N)c(Br)c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H20N4O3.C14H14BrN3O2.C11H18BNO3.C11H12BrN3O.C9H20O4.CH4/c1-6-24-19-20-15-8-13(16-9(2)22-25-11(16)4)7-14(18(15)21-19)17-10(3)23-26-12(17)5;1-4-19-14-16-11-6-9(5-10(15)13(11)17-14)12-7(2)18-20-8(12)3;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12;1-5-10(6(2)16-15-5)7-3-8(12)11(14)9(13)4-7;1-5-10-9(11-6-2,12-7-3)13-8-4;/h7-8H,6H2,1-5H3,(H,20,21);5-6H,4H2,1-3H3,(H,16,17);1-6H3;3-4H,13-14H2,1-2H3;5-8H2,1-4H3;1H4
InChIKeyBJVKKXQITAOVTK-UHFFFAOYSA-N
MW1402.10 g/mol
LogP15.36
Rot. Bonds17

About 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane

3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane (PubChem CID 157371671) has the molecular formula C65H88BBr2N11O13 and a molecular weight of 1402.10 g/mol. Its IUPAC name is 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane.

Molecular Properties

Compound Name3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane
PubChem CID157371671
Molecular FormulaC65H88BBr2N11O13
Molecular Weight1402.10 g/mol
Exact Mass1399.50
IUPAC Name3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane
SMILESC.CCOC(OCC)(OCC)OCC.CCOc1nc2c(-c3c(C)noc3C)cc(-c3c(C)noc3C)cc2[nH]1.CCOc1nc2c(Br)cc(-c3c(C)noc3C)cc2[nH]1.Cc1noc(C)c1-c1cc(N)c(N)c(Br)c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H20N4O3.C14H14BrN3O2.C11H18BNO3.C11H12BrN3O.C9H20O4.CH4/c1-6-24-19-20-15-8-13(16-9(2)22-25-11(16)4)7-14(18(15)21-19)17-10(3)23-26-12(17)5;1-4-19-14-16-11-6-9(5-10(15)13(11)17-14)12-7(2)18-20-8(12)3;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12;1-5-10(6(2)16-15-5)7-3-8(12)11(14)9(13)4-7;1-5-10-9(11-6-2,12-7-3)13-8-4;/h7-8H,6H2,1-5H3,(H,20,21);5-6H,4H2,1-3H3,(H,16,17);1-6H3;3-4H,13-14H2,1-2H3;5-8H2,1-4H3;1H4
InChIKeyBJVKKXQITAOVTK-UHFFFAOYSA-N
XLogP15.36
TPSA313.39 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.10
LogP ≤ 515.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[7-(2-ethoxy-3-pyridinyl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 158037863
4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-1H-benzimidazol-2-amine
CID 121293110
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole
CID 70655136
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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 159241514
4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dimethylbenzimidazol-2-one;4,6-dibromo-1,3-dihydroindol-2-one;4,6-dibromo-1,3-dimethylbenzimidazol-2-one;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;iodomethane
CID 159972298
3,5-dimethyl-4-[2-methyl-7-(3-methyl-1,2-thiazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;methane
CID 159721268
1-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]piperidin-4-amine
CID 121441424
4-[2-cyclopropyl-7-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;ethane;methane
CID 160710886
4-(1-benzyl-2,7-dimethylimidazo[4,5-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole;3-N-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methylpyridine-2,3-diamine;3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methylpyridin-2-amine;3,5-dibromo-4-methylpyridin-2-amine;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;1,1,1-triethoxyethane
CID 159576306
4-[4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]morpholine
CID 121292971
methane;4-[7-(4-methoxy-3-pyridinyl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 158678498

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane?
The IUPAC name of 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane (CID 157371671) is 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane.
What is the SMILES notation for 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane?
The canonical SMILES for 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane is C.CCOC(OCC)(OCC)OCC.CCOc1nc2c(-c3c(C)noc3C)cc(-c3c(C)noc3C)cc2[nH]1.CCOc1nc2c(Br)cc(-c3c(C)noc3C)cc2[nH]1.Cc1noc(C)c1-c1cc(N)c(N)c(Br)c1.Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane?
The InChIKey is BJVKKXQITAOVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.C14H14BrN3O2.C11H18BNO3.C11H12BrN3O.C9H20O4.CH4/c1-6-24-19-20-15-8-13(16-9(2)22-25-11(16)4)7-14(18(15)21-19)17-10(3)23-26-12(17)5;1-4-19-14-16-11-6-9(5-10(15)13(11)17-14)12-7(2)18-20-8(12)3;1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12;1-5-10(6(2)16-15-5)7-3-8(12)11(14)9(13)4-7;1-5-10-9(11-6-2,12-7-3)13-8-4;/h7-8H,6H2,1-5H3,(H,20,21);5-6H,4H2,1-3H3,(H,16,17);1-6H3;3-4H,13-14H2,1-2H3;5-8H2,1-4H3;1H4.
What are the key properties of 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane?
3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane has a molecular weight of 1402.10 g/mol, XLogP of 15.36, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine;4-(7-bromo-2-ethoxy-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxy-1H-benzimidazol-4-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methane;triethoxymethoxyethane is sourced from PubChem (CID 157371671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).