N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)

C119H114BBrN10O4P4PdS2 — CID 158394860

IUPACN-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)
SMILESC.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-c4cn[nH]c4)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19N5OS.4C18H15P.C17H16BrN3OS.C9H15BN2O2.CH4.Pd/c1-20(2,3)14-6-4-12(5-7-14)17(26)25-19-24-16-9-8-15(23-18(16)27-19)13-10-21-22-11-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;;/h4-11H,1-3H3,(H,21,22)(H,24,25,26);4*1-15H;4-9H,1-3H3,(H,19,21,22);5-6H,1-4H3,(H,11,12);1H4;
InChIKeyGXKOLQOCHTXIFD-UHFFFAOYSA-N
MW2133.45 g/mol
LogP24.76
Rot. Bonds18

About N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)

N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane) (PubChem CID 158394860) has the molecular formula C119H114BBrN10O4P4PdS2 and a molecular weight of 2133.45 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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane).

Molecular Properties

Compound NameN-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)
PubChem CID158394860
Molecular FormulaC119H114BBrN10O4P4PdS2
Molecular Weight2133.45 g/mol
Exact Mass2130.57
IUPAC NameN-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)
SMILESC.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-c4cn[nH]c4)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H19N5OS.4C18H15P.C17H16BrN3OS.C9H15BN2O2.CH4.Pd/c1-20(2,3)14-6-4-12(5-7-14)17(26)25-19-24-16-9-8-15(23-18(16)27-19)13-10-21-22-11-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;;/h4-11H,1-3H3,(H,21,22)(H,24,25,26);4*1-15H;4-9H,1-3H3,(H,19,21,22);5-6H,1-4H3,(H,11,12);1H4;
InChIKeyGXKOLQOCHTXIFD-UHFFFAOYSA-N
XLogP24.76
TPSA185.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002133.45
LogP ≤ 524.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane) with MolForge

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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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)?
The IUPAC name of N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane) (CID 158394860) is N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane).
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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)?
The canonical SMILES for N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane) is C.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(-c4cn[nH]c4)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)?
The InChIKey is GXKOLQOCHTXIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS.4C18H15P.C17H16BrN3OS.C9H15BN2O2.CH4.Pd/c1-20(2,3)14-6-4-12(5-7-14)17(26)25-19-24-16-9-8-15(23-18(16)27-19)13-10-21-22-11-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;;/h4-11H,1-3H3,(H,21,22)(H,24,25,26);4*1-15H;4-9H,1-3H3,(H,19,21,22);5-6H,1-4H3,(H,11,12);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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane)?
N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-4-tert-butylbenzamide;4-tert-butyl-N-[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane) has a molecular weight of 2133.45 g/mol, XLogP of 24.76, 18 rotatable bonds, 4 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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]benzamide;methane;palladium;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158394860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).