5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C64H76BBrN12O12 — CID 159908682

About 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 159908682) has the molecular formula C64H76BBrN12O12 and a molecular weight of 1296.10 g/mol. Its IUPAC name is 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• PubChem CID: 159908682
• Molecular Formula: C64H76BBrN12O12
• Molecular Weight: 1296.10 g/mol
• Exact Mass: 1294.50
• IUPAC Name: 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCc1ncc(-c2nn(C)c(=O)o2)cc1-c1ccc(N)cc1.CCc1ncc(-c2nn(C)c(=O)o2)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1.CCc1ncc(-c2nn(C)c(=O)o2)cc1Br
• InChI: InChI=1S/C21H24N4O4.C17H26BNO4.C16H16N4O2.C10H10BrN3O2/c1-6-17-16(11-14(12-22-17)18-24-25(5)20(27)28-18)13-7-9-15(10-8-13)23-19(26)29-21(2,3)4;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18;1-3-14-13(10-4-6-12(17)7-5-10)8-11(9-18-14)15-19-20(2)16(21)22-15;1-3-8-7(11)4-6(5-12-8)9-13-14(2)10(15)16-9/h7-12H,6H2,1-5H3,(H,23,26);8-11H,1-7H3,(H,19,20);4-9H,3,17H2,1-2H3;4-5H,3H2,1-2H3
• InChIKey: NWXAIQSSFSYUIP-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 303.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.10
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The IUPAC name of 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 159908682) is 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

What is the SMILES notation for 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The canonical SMILES for 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCc1ncc(-c2nn(C)c(=O)o2)cc1-c1ccc(N)cc1.CCc1ncc(-c2nn(C)c(=O)o2)cc1-c1ccc(NC(=O)OC(C)(C)C)cc1.CCc1ncc(-c2nn(C)c(=O)o2)cc1Br.

What is the InChIKey of 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The InChIKey is NWXAIQSSFSYUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4.C17H26BNO4.C16H16N4O2.C10H10BrN3O2/c1-6-17-16(11-14(12-22-17)18-24-25(5)20(27)28-18)13-7-9-15(10-8-13)23-19(26)29-21(2,3)4;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18;1-3-14-13(10-4-6-12(17)7-5-10)8-11(9-18-14)15-19-20(2)16(21)22-15;1-3-8-7(11)4-6(5-12-8)9-13-14(2)10(15)16-9/h7-12H,6H2,1-5H3,(H,23,26);8-11H,1-7H3,(H,19,20);4-9H,3,17H2,1-2H3;4-5H,3H2,1-2H3.

What are the key properties of 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 1296.10 g/mol, XLogP of 11.35, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-aminophenyl)-6-ethyl-3-pyridinyl]-3-methyl-1,3,4-oxadiazol-2-one;5-(5-bromo-6-ethyl-3-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one;tert-butyl N-[4-[2-ethyl-5-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 159908682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).