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

C32H40N6O2S2 — CID 59239683

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

4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole (PubChem CID 59239683) has the molecular formula C32H40N6O2S2 and a molecular weight of 604.85 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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole
• PubChem CID: 59239683
• Molecular Formula: C32H40N6O2S2
• Molecular Weight: 604.85 g/mol
• Exact Mass: 604.27
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
• SMILES: CN1CCN(C2CCC(c3cnc4c(c3)c(-c3csc(C5CCCN5C)n3)cn4S(=O)(=O)c3ccccc3)CC2)CC1
• InChI: InChI=1S/C32H40N6O2S2/c1-35-15-17-37(18-16-35)25-12-10-23(11-13-25)24-19-27-28(29-22-41-32(34-29)30-9-6-14-36(30)2)21-38(31(27)33-20-24)42(39,40)26-7-4-3-5-8-26/h3-5,7-8,19-23,25,30H,6,9-18H2,1-2H3
• InChIKey: UXDSWOSRRATQDK-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 74.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.85
LogP ≤ 5	5.44
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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole (CID 59239683) is 4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-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-methylpyrrolidin-2-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-methylpyrrolidin-2-yl)-1,3-thiazole is CN1CCN(C2CCC(c3cnc4c(c3)c(-c3csc(C5CCCN5C)n3)cn4S(=O)(=O)c3ccccc3)CC2)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-methylpyrrolidin-2-yl)-1,3-thiazole?

The InChIKey is UXDSWOSRRATQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2S2/c1-35-15-17-37(18-16-35)25-12-10-23(11-13-25)24-19-27-28(29-22-41-32(34-29)30-9-6-14-36(30)2)21-38(31(27)33-20-24)42(39,40)26-7-4-3-5-8-26/h3-5,7-8,19-23,25,30H,6,9-18H2,1-2H3.

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-methylpyrrolidin-2-yl)-1,3-thiazole?

4-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole has a molecular weight of 604.85 g/mol, XLogP of 5.44, 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-methylpyrrolidin-2-yl)-1,3-thiazole is sourced from PubChem (CID 59239683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).