2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C20H20N2O4S — CID 53263404

About 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 53263404) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
• PubChem CID: 53263404
• Molecular Formula: C20H20N2O4S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.11
• IUPAC Name: 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
• SMILES: CC(C)(c1ccccc1)c1ccc(OCc2nnc(SCC(=O)O)o2)cc1
• InChI: InChI=1S/C20H20N2O4S/c1-20(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)25-12-17-21-22-19(26-17)27-13-18(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: OYCUXQBIOHSXKB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 53263404) is 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is CC(C)(c1ccccc1)c1ccc(OCc2nnc(SCC(=O)O)o2)cc1.

What is the InChIKey of 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?

The InChIKey is OYCUXQBIOHSXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-20(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)25-12-17-21-22-19(26-17)27-13-18(23)24/h3-11H,12-13H2,1-2H3,(H,23,24).

What are the key properties of 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?

2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 384.46 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).