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

C58H75N10NaO5S3 — CID 158275350

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

sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide (PubChem CID 158275350) has the molecular formula C58H75N10NaO5S3 and a molecular weight of 1111.49 g/mol. Its IUPAC name is sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide.

Molecular Properties

• Compound Name: sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
• PubChem CID: 158275350
• Molecular Formula: C58H75N10NaO5S3
• Molecular Weight: 1111.49 g/mol
• Exact Mass: 1110.50
• IUPAC Name: sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
• SMILES: CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.[Na+].[OH-]
• InChI: InChI=1S/C32H39N5O3S2.C26H35N5OS.Na.H2O/c1-35-14-5-9-30(35)32-34-29(22-41-32)28-21-37(42(38,39)26-7-3-2-4-8-26)31-27(28)19-24(20-33-31)23-10-12-25(13-11-23)36-15-6-17-40-18-16-36;1-30-9-2-4-24(30)26-29-23(17-33-26)22-16-28-25-21(22)14-19(15-27-25)18-5-7-20(8-6-18)31-10-3-12-32-13-11-31;;/h2-4,7-8,19-23,25,30H,5-6,9-18H2,1H3;14-18,20,24H,2-13H2,1H3,(H,27,28);;1H2/q;;+1;/p-1
• InChIKey: GJNQMZXLQDQKFZ-UHFFFAOYSA-M
• XLogP: 7.94
• TPSA: 167.84 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	1111.49
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide (CID 158275350) is sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide.

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

The canonical SMILES for sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide is CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.[Na+].[OH-].

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

The InChIKey is GJNQMZXLQDQKFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39N5O3S2.C26H35N5OS.Na.H2O/c1-35-14-5-9-30(35)32-34-29(22-41-32)28-21-37(42(38,39)26-7-3-2-4-8-26)31-27(28)19-24(20-33-31)23-10-12-25(13-11-23)36-15-6-17-40-18-16-36;1-30-9-2-4-24(30)26-29-23(17-33-26)22-16-28-25-21(22)14-19(15-27-25)18-5-7-20(8-6-18)31-10-3-12-32-13-11-31;;/h2-4,7-8,19-23,25,30H,5-6,9-18H2,1H3;14-18,20,24H,2-13H2,1H3,(H,27,28);;1H2/q;;+1;/p-1.

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

sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide has a molecular weight of 1111.49 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide is sourced from PubChem (CID 158275350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).