dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole

C41H71BBrCs2N9O9S3 — CID 158262870

About dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole

dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole (PubChem CID 158262870) has the molecular formula C41H71BBrCs2N9O9S3 and a molecular weight of 1286.80 g/mol. Its IUPAC name is dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole
• PubChem CID: 158262870
• Molecular Formula: C41H71BBrCs2N9O9S3
• Molecular Weight: 1286.80 g/mol
• Exact Mass: 1285.19
• IUPAC Name: dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole
• SMILES: Brc1ncns1.C.C.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ncns2)CC1.O=CO[O-].[Cs+].[Cs+].[H-].c1nsc(C2CCNCC2)n1
• InChI: InChI=1S/C16H28BNO4.C12H17N3O2S.C7H11N3S.C2HBrN2S.CH2O3.3CH4.2Cs.H/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-12(2,3)17-11(16)15-6-4-9(5-7-15)10-13-8-14-18-10;1-3-8-4-2-6(1)7-9-5-10-11-7;3-2-4-1-5-6-2;2-1-4-3;;;;;;/h8H,9-11H2,1-7H3;4,8H,5-7H2,1-3H3;5-6,8H,1-4H2;1H;1,3H;3*1H4;;;/q;;;;;;;;2*+1;-1/p-1
• InChIKey: LKDBZFOZHIMVEB-UHFFFAOYSA-M
• XLogP: 2.52
• TPSA: 216.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1286.80
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole?

The IUPAC name of dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole (CID 158262870) is dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole.

What is the SMILES notation for dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole?

The canonical SMILES for dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole is Brc1ncns1.C.C.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ncns2)CC1.O=CO[O-].[Cs+].[Cs+].[H-].c1nsc(C2CCNCC2)n1.

What is the InChIKey of dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole?

The InChIKey is LKDBZFOZHIMVEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28BNO4.C12H17N3O2S.C7H11N3S.C2HBrN2S.CH2O3.3CH4.2Cs.H/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-12(2,3)17-11(16)15-6-4-9(5-7-15)10-13-8-14-18-10;1-3-8-4-2-6(1)7-9-5-10-11-7;3-2-4-1-5-6-2;2-1-4-3;;;;;;/h8H,9-11H2,1-7H3;4,8H,5-7H2,1-3H3;5-6,8H,1-4H2;1H;1,3H;3*1H4;;;/q;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole?

dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole has a molecular weight of 1286.80 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;5-bromo-1,2,4-thiadiazole;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1,2,4-thiadiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydride;methane;oxido formate;5-piperidin-4-yl-1,2,4-thiadiazole is sourced from PubChem (CID 158262870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).