2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine

C70H86BBrN10O8S4 — CID 158077406

About 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine (PubChem CID 158077406) has the molecular formula C70H86BBrN10O8S4 and a molecular weight of 1414.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine
• PubChem CID: 158077406
• Molecular Formula: C70H86BBrN10O8S4
• Molecular Weight: 1414.50 g/mol
• Exact Mass: 1412.48
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine
• SMILES: CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)n2)CC1
• InChI: InChI=1S/C32H37N5O3S2.C22H21BrN4O2S2.C16H28BNO3/c1-35-13-11-24(12-14-35)30-22-41-32(34-30)29-21-37(42(38,39)27-5-3-2-4-6-27)31-28(29)19-25(20-33-31)23-7-9-26(10-8-23)36-15-17-40-18-16-36;1-26-9-7-15(8-10-26)20-14-30-22(25-20)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18/h2-7,19-22,24,26H,8-18H2,1H3;2-6,11-15H,7-10H2,1H3;5,14H,6-12H2,1-4H3
• InChIKey: FMNPYQMMUAHLMF-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 179.58 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.50
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine (CID 158077406) is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine is CC1(C)OB(C2=CCC(N3CCOCC3)CC2)OC1(C)C.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5=CCC(N6CCOCC6)CC5)cc34)n2)CC1.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?

The InChIKey is FMNPYQMMUAHLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3S2.C22H21BrN4O2S2.C16H28BNO3/c1-35-13-11-24(12-14-35)30-22-41-32(34-30)29-21-37(42(38,39)27-5-3-2-4-6-27)31-28(29)19-25(20-33-31)23-7-9-26(10-8-23)36-15-17-40-18-16-36;1-26-9-7-15(8-10-26)20-14-30-22(25-20)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18/h2-7,19-22,24,26H,8-18H2,1H3;2-6,11-15H,7-10H2,1H3;5,14H,6-12H2,1-4H3.

What are the key properties of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine?

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine has a molecular weight of 1414.50 g/mol, XLogP of 12.87, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;4-[4-[1-(benzenesulfonyl)-3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine is sourced from PubChem (CID 158077406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).