4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C33H42N6O2S2 — CID 59239724

About 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 59239724) has the molecular formula C33H42N6O2S2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
• PubChem CID: 59239724
• Molecular Formula: C33H42N6O2S2
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.28
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
• SMILES: CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1
• InChI: InChI=1S/C33H42N6O2S2/c1-36-14-12-25(13-15-36)33-35-31(23-42-33)30-22-39(43(40,41)28-6-4-3-5-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)38-18-16-37(2)17-19-38/h3-7,20-25,27H,8-19H2,1-2H3
• InChIKey: UUCKBTHKOONERG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 74.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

The IUPAC name of 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 59239724) is 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

The canonical SMILES for 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.

What is the InChIKey of 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

The InChIKey is UUCKBTHKOONERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2S2/c1-36-14-12-25(13-15-36)33-35-31(23-42-33)30-22-39(43(40,41)28-6-4-3-5-7-28)32-29(30)20-26(21-34-32)24-8-10-27(11-9-24)38-18-16-37(2)17-19-38/h3-7,20-25,27H,8-19H2,1-2H3.

What are the key properties of 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?

4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 618.87 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 59239724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).