5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole

C23H20N6O3 — CID 51136911

About 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole

5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 51136911) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole
• PubChem CID: 51136911
• Molecular Formula: C23H20N6O3
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.16
• IUPAC Name: 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole
• SMILES: c1ncc(-c2ccc(-c3noc([C@@H]4CCCN4Cc4ccc5c(c4)OCO5)n3)cn2)cn1
• InChI: InChI=1S/C23H20N6O3/c1-2-19(29(7-1)12-15-3-6-20-21(8-15)31-14-30-20)23-27-22(28-32-23)16-4-5-18(26-11-16)17-9-24-13-25-10-17/h3-6,8-11,13,19H,1-2,7,12,14H2/t19-/m0/s1
• InChIKey: WXSOBVSWSRDVRI-IBGZPJMESA-N
• XLogP: 3.65
• TPSA: 99.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole (CID 51136911) is 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole is c1ncc(-c2ccc(-c3noc([C@@H]4CCCN4Cc4ccc5c(c4)OCO5)n3)cn2)cn1.

What is the InChIKey of 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole?

The InChIKey is WXSOBVSWSRDVRI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20N6O3/c1-2-19(29(7-1)12-15-3-6-20-21(8-15)31-14-30-20)23-27-22(28-32-23)16-4-5-18(26-11-16)17-9-24-13-25-10-17/h3-6,8-11,13,19H,1-2,7,12,14H2/t19-/m0/s1.

What are the key properties of 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole?

5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 428.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 51136911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).