(2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride

C28H32Cl2N2O6 — CID 87956959

About (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride

(2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride (PubChem CID 87956959) has the molecular formula C28H32Cl2N2O6 and a molecular weight of 563.48 g/mol. Its IUPAC name is (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride
• PubChem CID: 87956959
• Molecular Formula: C28H32Cl2N2O6
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.16
• IUPAC Name: (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride
• SMILES: CCc1cnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc6c(c5)OOC6)CC4)cccc3o2)o1.Cl.Cl
• InChI: InChI=1S/C28H30N2O6.2ClH/c1-2-22-14-29-28(34-22)27-13-23-24(4-3-5-25(23)35-27)32-17-21(31)15-30-10-8-18(9-11-30)19-6-7-20-16-33-36-26(20)12-19;;/h3-7,12-14,18,21,31H,2,8-11,15-17H2,1H3;2*1H/t21-;;/m0../s1
• InChIKey: YKMYTSKFZGSBKP-FGJQBABTSA-N
• XLogP: 5.94
• TPSA: 90.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride?

The IUPAC name of (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride (CID 87956959) is (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride.

What is the SMILES notation for (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride?

The canonical SMILES for (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride is CCc1cnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc6c(c5)OOC6)CC4)cccc3o2)o1.Cl.Cl.

What is the InChIKey of (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride?

The InChIKey is YKMYTSKFZGSBKP-FGJQBABTSA-N. The full InChI is InChI=1S/C28H30N2O6.2ClH/c1-2-22-14-29-28(34-22)27-13-23-24(4-3-5-25(23)35-27)32-17-21(31)15-30-10-8-18(9-11-30)19-6-7-20-16-33-36-26(20)12-19;;/h3-7,12-14,18,21,31H,2,8-11,15-17H2,1H3;2*1H/t21-;;/m0../s1.

What are the key properties of (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride?

(2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride has a molecular weight of 563.48 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(3H-1,2-benzodioxol-6-yl)piperidin-1-yl]-3-[[2-(5-ethyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 87956959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).