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

C52H65N8NaO5S3 — CID 158658869

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

sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide (PubChem CID 158658869) has the molecular formula C52H65N8NaO5S3 and a molecular weight of 1001.33 g/mol. Its IUPAC name is sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide.

Molecular Properties

• Compound Name: sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
• PubChem CID: 158658869
• Molecular Formula: C52H65N8NaO5S3
• Molecular Weight: 1001.33 g/mol
• Exact Mass: 1000.41
• IUPAC Name: sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
• SMILES: Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)sc1C.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)sc1C.[Na+].[OH-]
• InChI: InChI=1S/C29H34N4O3S2.C23H30N4OS.Na.H2O/c1-20-21(2)37-29(31-20)27-19-33(38(34,35)25-7-4-3-5-8-25)28-26(27)17-23(18-30-28)22-9-11-24(12-10-22)32-13-6-15-36-16-14-32;1-15-16(2)29-23(26-15)21-14-25-22-20(21)12-18(13-24-22)17-4-6-19(7-5-17)27-8-3-10-28-11-9-27;;/h3-5,7-8,17-19,22,24H,6,9-16H2,1-2H3;12-14,17,19H,3-11H2,1-2H3,(H,24,25);;1H2/q;;+1;/p-1
• InChIKey: ICMPEMICNGFMPW-UHFFFAOYSA-M
• XLogP: 7.64
• TPSA: 161.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.33
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide (CID 158658869) is sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-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-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide?

The canonical SMILES for sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide is Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)sc1C.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)sc1C.[Na+].[OH-].

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

The InChIKey is ICMPEMICNGFMPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34N4O3S2.C23H30N4OS.Na.H2O/c1-20-21(2)37-29(31-20)27-19-33(38(34,35)25-7-4-3-5-8-25)28-26(27)17-23(18-30-28)22-9-11-24(12-10-22)32-13-6-15-36-16-14-32;1-15-16(2)29-23(26-15)21-14-25-22-20(21)12-18(13-24-22)17-4-6-19(7-5-17)27-8-3-10-28-11-9-27;;/h3-5,7-8,17-19,22,24H,6,9-16H2,1-2H3;12-14,17,19H,3-11H2,1-2H3,(H,24,25);;1H2/q;;+1;/p-1.

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

sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide has a molecular weight of 1001.33 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[4-[1-(benzenesulfonyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide is sourced from PubChem (CID 158658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).