(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

C29H35N3O4 — CID 21306452

About (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (PubChem CID 21306452) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• PubChem CID: 21306452
• Molecular Formula: C29H35N3O4
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.26
• IUPAC Name: (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• SMILES: Cc1ccc(C2CCN(C[C@H](O)COc3cccc4oc(-c5nnc(C(C)C)o5)cc34)CC2)cc1C
• InChI: InChI=1S/C29H35N3O4/c1-18(2)28-30-31-29(36-28)27-15-24-25(6-5-7-26(24)35-27)34-17-23(33)16-32-12-10-21(11-13-32)22-9-8-19(3)20(4)14-22/h5-9,14-15,18,21,23,33H,10-13,16-17H2,1-4H3/t23-/m0/s1
• InChIKey: OOETYEORMPBDOC-QHCPKHFHSA-N
• XLogP: 5.84
• TPSA: 84.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The IUPAC name of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (CID 21306452) is (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The canonical SMILES for (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is Cc1ccc(C2CCN(C[C@H](O)COc3cccc4oc(-c5nnc(C(C)C)o5)cc34)CC2)cc1C.

What is the InChIKey of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The InChIKey is OOETYEORMPBDOC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-18(2)28-30-31-29(36-28)27-15-24-25(6-5-7-26(24)35-27)34-17-23(33)16-32-12-10-21(11-13-32)22-9-8-19(3)20(4)14-22/h5-9,14-15,18,21,23,33H,10-13,16-17H2,1-4H3/t23-/m0/s1.

What are the key properties of (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol has a molecular weight of 489.62 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is sourced from PubChem (CID 21306452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).