[(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C30H38N6O3Si — CID 131743597

About [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 131743597) has the molecular formula C30H38N6O3Si and a molecular weight of 558.76 g/mol. Its IUPAC name is [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 131743597
• Molecular Formula: C30H38N6O3Si
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.28
• IUPAC Name: [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3CCO[Si](C)(C)C(C)(C)C)no2)c1
• InChI: InChI=1S/C30H38N6O3Si/c1-21-13-14-25(36-31-16-17-32-36)24(20-21)29(37)35-18-9-12-26(35)28-33-27(34-39-28)23-11-8-7-10-22(23)15-19-38-40(5,6)30(2,3)4/h7-8,10-11,13-14,16-17,20,26H,9,12,15,18-19H2,1-6H3/t26-/m0/s1
• InChIKey: DEIMPCLNZXWRMK-SANMLTNESA-N
• XLogP: 6.17
• TPSA: 99.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 131743597) is [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3CCO[Si](C)(C)C(C)(C)C)no2)c1.

What is the InChIKey of [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is DEIMPCLNZXWRMK-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N6O3Si/c1-21-13-14-25(36-31-16-17-32-36)24(20-21)29(37)35-18-9-12-26(35)28-33-27(34-39-28)23-11-8-7-10-22(23)15-19-38-40(5,6)30(2,3)4/h7-8,10-11,13-14,16-17,20,26H,9,12,15,18-19H2,1-6H3/t26-/m0/s1.

What are the key properties of [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 558.76 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 131743597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).