sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide

C58H77N12NaO3S3 — CID 158380138

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

sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide (PubChem CID 158380138) has the molecular formula C58H77N12NaO3S3 and a molecular weight of 1109.53 g/mol. Its IUPAC name is sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide.

Molecular Properties

• Compound Name: sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide
• PubChem CID: 158380138
• Molecular Formula: C58H77N12NaO3S3
• Molecular Weight: 1109.53 g/mol
• Exact Mass: 1108.53
• IUPAC Name: sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide
• SMILES: CN1CCN(C2CCC(c3cnc4[nH]cc(-c5csc(C6CCCN6C)n5)c4c3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3csc(C5CCCN5C)n3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.[Na+].[OH-]
• InChI: InChI=1S/C32H40N6O2S2.C26H36N6S.Na.H2O/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;1-30-10-12-32(13-11-30)20-7-5-18(6-8-20)19-14-21-22(16-28-25(21)27-15-19)23-17-33-26(29-23)24-4-3-9-31(24)2;;/h3-5,7-8,19-23,25,30H,6,9-18H2,1-2H3;14-18,20,24H,3-13H2,1-2H3,(H,27,28);;1H2/q;;+1;/p-1
• InChIKey: GVRNFNBASYZXFS-UHFFFAOYSA-M
• XLogP: 6.99
• TPSA: 155.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.53
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide?

The IUPAC name of sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide (CID 158380138) is sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide.

What is the SMILES notation for sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide?

The canonical SMILES for sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide is CN1CCN(C2CCC(c3cnc4[nH]cc(-c5csc(C6CCCN6C)n5)c4c3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3csc(C5CCCN5C)n3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.[Na+].[OH-].

What is the InChIKey of sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide?

The InChIKey is GVRNFNBASYZXFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H40N6O2S2.C26H36N6S.Na.H2O/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;1-30-10-12-32(13-11-30)20-7-5-18(6-8-20)19-14-21-22(16-28-25(21)27-15-19)23-17-33-26(29-23)24-4-3-9-31(24)2;;/h3-5,7-8,19-23,25,30H,6,9-18H2,1-2H3;14-18,20,24H,3-13H2,1-2H3,(H,27,28);;1H2/q;;+1;/p-1.

What are the key properties of sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide?

sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide has a molecular weight of 1109.53 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;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-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole;hydroxide is sourced from PubChem (CID 158380138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).