(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol

C22H23N5O3 — CID 26744188

About (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol (PubChem CID 26744188) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 26744188
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
• SMILES: COc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3nc4ccccc4n3C)n2)cc1
• InChI: InChI=1S/C22H23N5O3/c1-26-18-6-4-3-5-17(18)23-20(26)13-27-12-15(28)11-19(27)22-24-21(25-30-22)14-7-9-16(29-2)10-8-14/h3-10,15,19,28H,11-13H2,1-2H3/t15-,19+/m1/s1
• InChIKey: PJYGJVOSKKSQAF-BEFAXECRSA-N
• XLogP: 2.94
• TPSA: 89.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol (CID 26744188) is (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol is COc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3nc4ccccc4n3C)n2)cc1.

What is the InChIKey of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

The InChIKey is PJYGJVOSKKSQAF-BEFAXECRSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26-18-6-4-3-5-17(18)23-20(26)13-27-12-15(28)11-19(27)22-24-21(25-30-22)14-7-9-16(29-2)10-8-14/h3-10,15,19,28H,11-13H2,1-2H3/t15-,19+/m1/s1.

What are the key properties of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol?

(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol has a molecular weight of 405.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 26744188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).