6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

C54H56BClN12O2S2 — CID 157405485

About 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (PubChem CID 157405485) has the molecular formula C54H56BClN12O2S2 and a molecular weight of 1015.52 g/mol. Its IUPAC name is 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
• PubChem CID: 157405485
• Molecular Formula: C54H56BClN12O2S2
• Molecular Weight: 1015.52 g/mol
• Exact Mass: 1014.39
• IUPAC Name: 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
• SMILES: CC1(C)OB(c2ccc3ncsc3c2)OC1(C)C.C[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1.C[C@H]1CCCN1c1cccc(Cc2cc(Cl)nn3ccnc23)n1
• InChI: InChI=1S/C24H22N6S.C17H18ClN5.C13H16BNO2S/c1-16-4-3-10-29(16)23-6-2-5-19(27-23)12-18-13-21(28-30-11-9-25-24(18)30)17-7-8-20-22(14-17)31-15-26-20;1-12-4-3-8-22(12)16-6-2-5-14(20-16)10-13-11-15(18)21-23-9-7-19-17(13)23;1-12(2)13(3,4)17-14(16-12)9-5-6-10-11(7-9)18-8-15-10/h2,5-9,11,13-16H,3-4,10,12H2,1H3;2,5-7,9,11-12H,3-4,8,10H2,1H3;5-8H,1-4H3/t16-;12-;/m00./s1
• InChIKey: BNQZSYGBUCWEFZ-DLCSEWCFSA-N
• XLogP: 10.93
• TPSA: 136.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.52
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?

The IUPAC name of 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (CID 157405485) is 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

What is the SMILES notation for 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?

The canonical SMILES for 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is CC1(C)OB(c2ccc3ncsc3c2)OC1(C)C.C[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1.C[C@H]1CCCN1c1cccc(Cc2cc(Cl)nn3ccnc23)n1.

What is the InChIKey of 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?

The InChIKey is BNQZSYGBUCWEFZ-DLCSEWCFSA-N. The full InChI is InChI=1S/C24H22N6S.C17H18ClN5.C13H16BNO2S/c1-16-4-3-10-29(16)23-6-2-5-19(27-23)12-18-13-21(28-30-11-9-25-24(18)30)17-7-8-20-22(14-17)31-15-26-20;1-12-4-3-8-22(12)16-6-2-5-14(20-16)10-13-11-15(18)21-23-9-7-19-17(13)23;1-12(2)13(3,4)17-14(16-12)9-5-6-10-11(7-9)18-8-15-10/h2,5-9,11,13-16H,3-4,10,12H2,1H3;2,5-7,9,11-12H,3-4,8,10H2,1H3;5-8H,1-4H3/t16-;12-;/m00./s1.

What are the key properties of 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?

6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole has a molecular weight of 1015.52 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 157405485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).