1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C60H75B3Br2Cl2N9O11S2+ — CID 162251880

IUPAC1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)/N=C1\N=c2ccc(Br)nc2=[S+]1.CC(Cl)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC(=O)c1ccc(-c2ccc3nc(NC(C)=O)sc3n2)cn1.CCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(=O)c1ccc(Br)cn1
InChIInChI=1S/C16H14N4O2S.C14H20BNO3.C12H24B2O4.C8H5BrN3OS.C8H8BrNO.C2H4Cl2/c1-3-14(22)12-5-4-10(8-17-12)11-6-7-13-15(19-11)23-16(20-13)18-9(2)21;1-6-12(17)11-8-7-10(9-16-11)15-18-13(2,3)14(4,5)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(13)10-8-11-5-2-3-6(9)12-7(5)14-8;1-2-8(11)7-4-3-6(9)5-10-7;1-2(3)4/h4-8H,3H2,1-2H3,(H,18,20,21);7-9H,6H2,1-5H3;1-8H3;2-3H,1H3;3-5H,2H2,1H3;2H,1H3/q;;;+1;;/b;;;10-8+;;
InChIKeyAVTJJAIOZNYVTO-DFCFESKQSA-N
MW1425.60 g/mol
LogP12.49
Rot. Bonds10

About 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162251880) has the molecular formula C60H75B3Br2Cl2N9O11S2+ and a molecular weight of 1425.60 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID162251880
Molecular FormulaC60H75B3Br2Cl2N9O11S2+
Molecular Weight1425.60 g/mol
Exact Mass1422.30
IUPAC Name1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(=O)/N=C1\N=c2ccc(Br)nc2=[S+]1.CC(Cl)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC(=O)c1ccc(-c2ccc3nc(NC(C)=O)sc3n2)cn1.CCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(=O)c1ccc(Br)cn1
InChIInChI=1S/C16H14N4O2S.C14H20BNO3.C12H24B2O4.C8H5BrN3OS.C8H8BrNO.C2H4Cl2/c1-3-14(22)12-5-4-10(8-17-12)11-6-7-13-15(19-11)23-16(20-13)18-9(2)21;1-6-12(17)11-8-7-10(9-16-11)15-18-13(2,3)14(4,5)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(13)10-8-11-5-2-3-6(9)12-7(5)14-8;1-2-8(11)7-4-3-6(9)5-10-7;1-2(3)4/h4-8H,3H2,1-2H3,(H,18,20,21);7-9H,6H2,1-5H3;1-8H3;2-3H,1H3;3-5H,2H2,1H3;2H,1H3/q;;;+1;;/b;;;10-8+;;
InChIKeyAVTJJAIOZNYVTO-DFCFESKQSA-N
XLogP12.49
TPSA254.82 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.60
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162251880) is 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)/N=C1\N=c2ccc(Br)nc2=[S+]1.CC(Cl)Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC(=O)c1ccc(-c2ccc3nc(NC(C)=O)sc3n2)cn1.CCC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(=O)c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is AVTJJAIOZNYVTO-DFCFESKQSA-N. The full InChI is InChI=1S/C16H14N4O2S.C14H20BNO3.C12H24B2O4.C8H5BrN3OS.C8H8BrNO.C2H4Cl2/c1-3-14(22)12-5-4-10(8-17-12)11-6-7-13-15(19-11)23-16(20-13)18-9(2)21;1-6-12(17)11-8-7-10(9-16-11)15-18-13(2,3)14(4,5)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-4(13)10-8-11-5-2-3-6(9)12-7(5)14-8;1-2-8(11)7-4-3-6(9)5-10-7;1-2(3)4/h4-8H,3H2,1-2H3,(H,18,20,21);7-9H,6H2,1-5H3;1-8H3;2-3H,1H3;3-5H,2H2,1H3;2H,1H3/q;;;+1;;/b;;;10-8+;;.
What are the key properties of 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1425.60 g/mol, XLogP of 12.49, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)propan-1-one;N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-3-ium-2-ylidene)acetamide;1,1-dichloroethane;N-[5-(6-propanoyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162251880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).