2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane

C89H99BBrN19O12S2 — CID 158070730

IUPAC2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane
SMILESC1CCOC1.CCO.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc(N)c1N.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc([N+](=O)[O-])c1N.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc2c1CC(=S)N2.Cc1ccncc1B1OC(C)(C)C(C)(C)O1.Cc1noc(C)c1-c1cc(Br)c(N)c([N+](=O)[O-])c1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C19H17N3OS.C17H16N4O3.C17H18N4O.C12H18BNO2.C11H10BrN3O3.C7H6N4S.C4H8O.C2H6O/c1-10-4-5-20-9-16(10)14-6-13(19-11(2)22-23-12(19)3)7-17-15(14)8-18(24)21-17;1-9-4-5-19-8-14(9)13-6-12(7-15(17(13)18)21(22)23)16-10(2)20-24-11(16)3;1-9-4-5-20-8-14(9)13-6-12(7-15(18)17(13)19)16-10(2)21-22-11(16)3;1-9-6-7-14-8-10(9)13-15-11(2,3)12(4,5)16-13;1-5-10(6(2)18-14-5)7-3-8(12)11(13)9(4-7)15(16)17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-4-5-3-1;1-2-3/h4-7,9H,8H2,1-3H3,(H,21,24);4-8H,18H2,1-3H3;4-8H,18-19H2,1-3H3;6-8H,1-5H3;3-4H,13H2,1-2H3;1-6H;1-4H2;3H,2H2,1H3
InChIKeyFLUFROCYYBFNAA-UHFFFAOYSA-N
MW1781.74 g/mol
LogP18.39
Rot. Bonds10

About 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane

2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane (PubChem CID 158070730) has the molecular formula C89H99BBrN19O12S2 and a molecular weight of 1781.74 g/mol. Its IUPAC name is 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane.

Molecular Properties

Compound Name2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane
PubChem CID158070730
Molecular FormulaC89H99BBrN19O12S2
Molecular Weight1781.74 g/mol
Exact Mass1779.64
IUPAC Name2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane
SMILESC1CCOC1.CCO.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc(N)c1N.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc([N+](=O)[O-])c1N.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc2c1CC(=S)N2.Cc1ccncc1B1OC(C)(C)C(C)(C)O1.Cc1noc(C)c1-c1cc(Br)c(N)c([N+](=O)[O-])c1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C19H17N3OS.C17H16N4O3.C17H18N4O.C12H18BNO2.C11H10BrN3O3.C7H6N4S.C4H8O.C2H6O/c1-10-4-5-20-9-16(10)14-6-13(19-11(2)22-23-12(19)3)7-17-15(14)8-18(24)21-17;1-9-4-5-19-8-14(9)13-6-12(7-15(17(13)18)21(22)23)16-10(2)20-24-11(16)3;1-9-4-5-20-8-14(9)13-6-12(7-15(18)17(13)19)16-10(2)21-22-11(16)3;1-9-6-7-14-8-10(9)13-15-11(2,3)12(4,5)16-13;1-5-10(6(2)18-14-5)7-3-8(12)11(13)9(4-7)15(16)17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-4-5-3-1;1-2-3/h4-7,9H,8H2,1-3H3,(H,21,24);4-8H,18H2,1-3H3;4-8H,18-19H2,1-3H3;6-8H,1-5H3;3-4H,13H2,1-2H3;1-6H;1-4H2;3H,2H2,1H3
InChIKeyFLUFROCYYBFNAA-UHFFFAOYSA-N
XLogP18.39
TPSA441.63 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001781.74
LogP ≤ 518.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane?
The IUPAC name of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane (CID 158070730) is 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane.
What is the SMILES notation for 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane?
The canonical SMILES for 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane is C1CCOC1.CCO.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc(N)c1N.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc([N+](=O)[O-])c1N.Cc1ccncc1-c1cc(-c2c(C)noc2C)cc2c1CC(=S)N2.Cc1ccncc1B1OC(C)(C)C(C)(C)O1.Cc1noc(C)c1-c1cc(Br)c(N)c([N+](=O)[O-])c1.S=C(n1ccnc1)n1ccnc1.
What is the InChIKey of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane?
The InChIKey is FLUFROCYYBFNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS.C17H16N4O3.C17H18N4O.C12H18BNO2.C11H10BrN3O3.C7H6N4S.C4H8O.C2H6O/c1-10-4-5-20-9-16(10)14-6-13(19-11(2)22-23-12(19)3)7-17-15(14)8-18(24)21-17;1-9-4-5-19-8-14(9)13-6-12(7-15(17(13)18)21(22)23)16-10(2)20-24-11(16)3;1-9-4-5-20-8-14(9)13-6-12(7-15(18)17(13)19)16-10(2)21-22-11(16)3;1-9-6-7-14-8-10(9)13-15-11(2,3)12(4,5)16-13;1-5-10(6(2)18-14-5)7-3-8(12)11(13)9(4-7)15(16)17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-4-5-3-1;1-2-3/h4-7,9H,8H2,1-3H3,(H,21,24);4-8H,18H2,1-3H3;4-8H,18-19H2,1-3H3;6-8H,1-5H3;3-4H,13H2,1-2H3;1-6H;1-4H2;3H,2H2,1H3.
What are the key properties of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane?
2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane has a molecular weight of 1781.74 g/mol, XLogP of 18.39, 10 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-nitroaniline;di(imidazol-1-yl)methanethione;5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methyl-3-pyridinyl)benzene-1,2-diamine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-methyl-3-pyridinyl)-1,3-dihydroindole-2-thione;4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methyl-3-pyridinyl)-6-nitroaniline;ethanol;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;oxolane is sourced from PubChem (CID 158070730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).