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

C50H61N8NaO7S3 — CID 158036256

About sodium;4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide (PubChem CID 158036256) has the molecular formula C50H61N8NaO7S3 and a molecular weight of 1005.28 g/mol. Its IUPAC name is sodium;4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
• PubChem CID: 158036256
• Molecular Formula: C50H61N8NaO7S3
• Molecular Weight: 1005.28 g/mol
• Exact Mass: 1004.37
• IUPAC Name: sodium;4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide
• SMILES: COc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.COc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.[Na+].[OH-]
• InChI: InChI=1S/C28H32N4O4S2.C22H28N4O2S.Na.H2O/c1-35-28-30-26(19-37-28)25-18-32(38(33,34)23-6-3-2-4-7-23)27-24(25)16-21(17-29-27)20-8-10-22(11-9-20)31-12-5-14-36-15-13-31;1-27-22-25-20(14-29-22)19-13-24-21-18(19)11-16(12-23-21)15-3-5-17(6-4-15)26-7-2-9-28-10-8-26;;/h2-4,6-7,16-20,22H,5,8-15H2,1H3;11-15,17H,2-10H2,1H3,(H,23,24);;1H2/q;;+1;/p-1
• InChIKey: FHTYICXUKGQLBK-UHFFFAOYSA-M
• XLogP: 6.42
• TPSA: 179.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.28
LogP ≤ 5	6.42
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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide (CID 158036256) is sodium;4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide is COc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.COc1nc(-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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide?

The InChIKey is FHTYICXUKGQLBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32N4O4S2.C22H28N4O2S.Na.H2O/c1-35-28-30-26(19-37-28)25-18-32(38(33,34)23-6-3-2-4-7-23)27-24(25)16-21(17-29-27)20-8-10-22(11-9-20)31-12-5-14-36-15-13-31;1-27-22-25-20(14-29-22)19-13-24-21-18(19)11-16(12-23-21)15-3-5-17(6-4-15)26-7-2-9-28-10-8-26;;/h2-4,6-7,16-20,22H,5,8-15H2,1H3;11-15,17H,2-10H2,1H3,(H,23,24);;1H2/q;;+1;/p-1.

What are the key properties of sodium;4-[4-[1-(benzenesulfonyl)-3-(2-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide has a molecular weight of 1005.28 g/mol, XLogP of 6.42, 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-methoxy-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;4-[4-[3-(2-methoxy-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane;hydroxide is sourced from PubChem (CID 158036256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).