2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane

C50H56Br2N8O6S4 — CID 157172910

About 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane (PubChem CID 157172910) has the molecular formula C50H56Br2N8O6S4 and a molecular weight of 1153.12 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;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane
• PubChem CID: 157172910
• Molecular Formula: C50H56Br2N8O6S4
• Molecular Weight: 1153.12 g/mol
• Exact Mass: 1150.16
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1
• InChI: InChI=1S/C26H27BrN4O4S2.C22H21BrN4O2S2.2CH4/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)22-16-36-24(29-22)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19;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;;/h4-8,13-17H,9-12H2,1-3H3;2-6,11-15H,7-10H2,1H3;2*1H4
• InChIKey: ANRHFIFLXONMEW-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 162.48 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.12
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane (CID 157172910) is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane.

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;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane is C.C.CC(C)(C)OC(=O)N1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1.CN1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)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;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane?

The InChIKey is ANRHFIFLXONMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S2.C22H21BrN4O2S2.2CH4/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)22-16-36-24(29-22)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19;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;;/h4-8,13-17H,9-12H2,1-3H3;2-6,11-15H,7-10H2,1H3;2*1H4.

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;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane?

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane has a molecular weight of 1153.12 g/mol, XLogP of 12.51, 8 rotatable bonds, 0 hydrogen bond donors, and 15 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;tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate;methane is sourced from PubChem (CID 157172910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).