5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C62H68BBrN12O8S2 — CID 161105789

About 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161105789) has the molecular formula C62H68BBrN12O8S2 and a molecular weight of 1264.15 g/mol. Its IUPAC name is 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161105789
• Molecular Formula: C62H68BBrN12O8S2
• Molecular Weight: 1264.15 g/mol
• Exact Mass: 1262.40
• IUPAC Name: 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(-c2ccc3sc(=O)n(Cc4cccc(-c5ncc(OCCN6CCOCC6)cn5)c4)c3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=c1sc2ccc(Br)cc2n1Cc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1
• InChI: InChI=1S/C28H28N6O3S.C24H23BrN4O3S.C10H17BN2O2/c1-32-19-23(15-31-32)21-5-6-26-25(14-21)34(28(35)38-26)18-20-3-2-4-22(13-20)27-29-16-24(17-30-27)37-12-9-33-7-10-36-11-8-33;25-19-4-5-22-21(13-19)29(24(30)33-22)16-17-2-1-3-18(12-17)23-26-14-20(15-27-23)32-11-8-28-6-9-31-10-7-28;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-6,13-17,19H,7-12,18H2,1H3;1-5,12-15H,6-11,16H2;6-7H,1-5H3
• InChIKey: UJALKOBOEZQHBA-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 193.06 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.15
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161105789) is 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2ccc3sc(=O)n(Cc4cccc(-c5ncc(OCCN6CCOCC6)cn5)c4)c3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=c1sc2ccc(Br)cc2n1Cc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1.

What is the InChIKey of 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is UJALKOBOEZQHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S.C24H23BrN4O3S.C10H17BN2O2/c1-32-19-23(15-31-32)21-5-6-26-25(14-21)34(28(35)38-26)18-20-3-2-4-22(13-20)27-29-16-24(17-30-27)37-12-9-33-7-10-36-11-8-33;25-19-4-5-22-21(13-19)29(24(30)33-22)16-17-2-1-3-18(12-17)23-26-14-20(15-27-23)32-11-8-28-6-9-31-10-7-28;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h2-6,13-17,19H,7-12,18H2,1H3;1-5,12-15H,6-11,16H2;6-7H,1-5H3.

What are the key properties of 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1264.15 g/mol, XLogP of 8.44, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;5-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-1,3-benzothiazol-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161105789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).