N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C51H56BBrN8O4S2 — CID 157348070

About N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157348070) has the molecular formula C51H56BBrN8O4S2 and a molecular weight of 999.91 g/mol. Its IUPAC name is N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157348070
• Molecular Formula: C51H56BBrN8O4S2
• Molecular Weight: 999.91 g/mol
• Exact Mass: 998.31
• IUPAC Name: N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: C.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-c4ccncc4)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC1(C)OB(c2ccncc2)OC1(C)C
• InChI: InChI=1S/C22H20N4OS.C17H16BrN3OS.C11H16BNO2.CH4/c1-22(2,3)16-6-4-15(5-7-16)19(27)26-21-25-18-9-8-17(24-20(18)28-21)14-10-12-23-13-11-14;1-17(2,3)11-6-4-10(5-7-11)14(22)21-16-19-12-8-9-13(18)20-15(12)23-16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;/h4-13H,1-3H3,(H,25,26,27);4-9H,1-3H3,(H,19,21,22);5-8H,1-4H3;1H4
• InChIKey: BHFANCOSLLGESM-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 154.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.91
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157348070) is N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-c4ccncc4)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC1(C)OB(c2ccncc2)OC1(C)C.

What is the InChIKey of N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is BHFANCOSLLGESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS.C17H16BrN3OS.C11H16BNO2.CH4/c1-22(2,3)16-6-4-15(5-7-16)19(27)26-21-25-18-9-8-17(24-20(18)28-21)14-10-12-23-13-11-14;1-17(2,3)11-6-4-10(5-7-11)14(22)21-16-19-12-8-9-13(18)20-15(12)23-16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;/h4-13H,1-3H3,(H,25,26,27);4-9H,1-3H3,(H,19,21,22);5-8H,1-4H3;1H4.

What are the key properties of N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 999.91 g/mol, XLogP of 12.32, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)benzamide;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157348070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).