N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C107H107B3Br3N13O18S3 — CID 159077908

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159077908) has the molecular formula C107H107B3Br3N13O18S3 and a molecular weight of 2231.45 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159077908
• Molecular Formula: C107H107B3Br3N13O18S3
• Molecular Weight: 2231.45 g/mol
• Exact Mass: 2227.48
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3)OC1(C)C.COC(=O)c1nsnc1-c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2.COC(=O)c1nsnc1Br.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2.O=C1NCc2ccc(Br)cc21.O=C1c2cc(Br)ccc2CN1Cc1ccccc1
• InChI: InChI=1S/C28H23N5O4S.C21H24BNO3.C19H15N3O3S.C15H12BrNO.C12H24B2O4.C8H6BrNO.C4H3BrN2O2S/c29-26(35)25(34)22(13-17-7-3-1-4-8-17)30-27(36)24-23(31-38-32-24)19-11-12-20-16-33(28(37)21(20)14-19)15-18-9-5-2-6-10-18;1-20(2)21(3,4)26-22(25-20)17-11-10-16-14-23(19(24)18(16)12-17)13-15-8-6-5-7-9-15;1-25-19(24)17-16(20-26-21-17)13-7-8-14-11-22(18(23)15(14)9-13)10-12-5-3-2-4-6-12;16-13-7-6-12-10-17(15(18)14(12)8-13)9-11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-6-2-1-5-4-10-8(11)7(5)3-6;1-9-4(8)2-3(5)7-10-6-2/h1-12,14,22H,13,15-16H2,(H2,29,35)(H,30,36);5-12H,13-14H2,1-4H3;2-9H,10-11H2,1H3;1-8H,9-10H2;1-8H3;1-3H,4H2,(H,10,11);1H3
• InChIKey: KAMCMCXXWPJNJF-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 384.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.45
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;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 N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159077908) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;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 N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;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 N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3)OC1(C)C.COC(=O)c1nsnc1-c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2.COC(=O)c1nsnc1Br.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2.O=C1NCc2ccc(Br)cc21.O=C1c2cc(Br)ccc2CN1Cc1ccccc1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is KAMCMCXXWPJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4S.C21H24BNO3.C19H15N3O3S.C15H12BrNO.C12H24B2O4.C8H6BrNO.C4H3BrN2O2S/c29-26(35)25(34)22(13-17-7-3-1-4-8-17)30-27(36)24-23(31-38-32-24)19-11-12-20-16-33(28(37)21(20)14-19)15-18-9-5-2-6-10-18;1-20(2)21(3,4)26-22(25-20)17-11-10-16-14-23(19(24)18(16)12-17)13-15-8-6-5-7-9-15;1-25-19(24)17-16(20-26-21-17)13-7-8-14-11-22(18(23)15(14)9-13)10-12-5-3-2-4-6-12;16-13-7-6-12-10-17(15(18)14(12)8-13)9-11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-6-2-1-5-4-10-8(11)7(5)3-6;1-9-4(8)2-3(5)7-10-6-2/h1-12,14,22H,13,15-16H2,(H2,29,35)(H,30,36);5-12H,13-14H2,1-4H3;2-9H,10-11H2,1H3;1-8H,9-10H2;1-8H3;1-3H,4H2,(H,10,11);1H3.

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;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 2231.45 g/mol, XLogP of 17.68, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;2-benzyl-6-bromo-3H-isoindol-1-one;2-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;6-bromo-2,3-dihydroisoindol-1-one;methyl 4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxylate;methyl 4-bromo-1,2,5-thiadiazole-3-carboxylate;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 159077908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).