(2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate

C108H114Cl4N12O22 — CID 159223032

About (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate

(2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate (PubChem CID 159223032) has the molecular formula C108H114Cl4N12O22 and a molecular weight of 2073.97 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate
• PubChem CID: 159223032
• Molecular Formula: C108H114Cl4N12O22
• Molecular Weight: 2073.97 g/mol
• Exact Mass: 2070.69
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate
• SMILES: CC(=O)O[C@H](COc1cccc2oc(-c3nnc(C)o3)cc12)CN1CCC(c2ccc(Cl)c(Cl)c2)CC1.CC(C)c1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc6c(c5)OCO6)CC4)cccc3o2)o1.CC(C)c1nnc(-c2cc3c(OC[C@H](O)CN4CCC(c5ccc6c(c5)OCO6)CC4)cccc3o2)o1.OCc1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc(Cl)c(Cl)c5)CC4)cccc3o2)o1
• InChI: InChI=1S/2C28H31N3O6.C27H27Cl2N3O5.C25H25Cl2N3O5/c2*1-17(2)27-29-30-28(37-27)26-13-21-22(4-3-5-23(21)36-26)33-15-20(32)14-31-10-8-18(9-11-31)19-6-7-24-25(12-19)35-16-34-24;1-16-30-31-27(35-16)26-13-21-24(4-3-5-25(21)37-26)34-15-20(36-17(2)33)14-32-10-8-18(9-11-32)19-6-7-22(28)23(29)12-19;26-19-5-4-16(10-20(19)27)15-6-8-30(9-7-15)12-17(32)14-33-21-2-1-3-22-18(21)11-23(34-22)25-29-28-24(13-31)35-25/h2*3-7,12-13,17-18,20,32H,8-11,14-16H2,1-2H3;3-7,12-13,18,20H,8-11,14-15H2,1-2H3;1-5,10-11,15,17,31-32H,6-9,12-14H2/t3*20-;17-/m1000/s1
• InChIKey: KRXZHRGMAHJTJV-MIFXVCMPSA-N
• XLogP: 21.10
• TPSA: 402.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.97
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate?

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate (CID 159223032) is (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate.

What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate?

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate is CC(=O)O[C@H](COc1cccc2oc(-c3nnc(C)o3)cc12)CN1CCC(c2ccc(Cl)c(Cl)c2)CC1.CC(C)c1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc6c(c5)OCO6)CC4)cccc3o2)o1.CC(C)c1nnc(-c2cc3c(OC[C@H](O)CN4CCC(c5ccc6c(c5)OCO6)CC4)cccc3o2)o1.OCc1nnc(-c2cc3c(OC[C@@H](O)CN4CCC(c5ccc(Cl)c(Cl)c5)CC4)cccc3o2)o1.

What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate?

The InChIKey is KRXZHRGMAHJTJV-MIFXVCMPSA-N. The full InChI is InChI=1S/2C28H31N3O6.C27H27Cl2N3O5.C25H25Cl2N3O5/c2*1-17(2)27-29-30-28(37-27)26-13-21-22(4-3-5-23(21)36-26)33-15-20(32)14-31-10-8-18(9-11-31)19-6-7-24-25(12-19)35-16-34-24;1-16-30-31-27(35-16)26-13-21-24(4-3-5-25(21)37-26)34-15-20(36-17(2)33)14-32-10-8-18(9-11-32)19-6-7-22(28)23(29)12-19;26-19-5-4-16(10-20(19)27)15-6-8-30(9-7-15)12-17(32)14-33-21-2-1-3-22-18(21)11-23(34-22)25-29-28-24(13-31)35-25/h2*3-7,12-13,17-18,20,32H,8-11,14-16H2,1-2H3;3-7,12-13,18,20H,8-11,14-15H2,1-2H3;1-5,10-11,15,17,31-32H,6-9,12-14H2/t3*20-;17-/m1000/s1.

What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate?

(2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate has a molecular weight of 2073.97 g/mol, XLogP of 21.10, 32 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-dichlorophenyl)piperidin-1-yl]-3-[[2-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-4-yl]oxy]propan-2-ol;[(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-yl] acetate is sourced from PubChem (CID 159223032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).