(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol

C23H29N3O5 — CID 93181629

About (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol

(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol (PubChem CID 93181629) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol
• PubChem CID: 93181629
• Molecular Formula: C23H29N3O5
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.21
• IUPAC Name: (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol
• SMILES: COc1cc(-c2noc(CCN(Cc3ccccc3)C[C@H](C)O)n2)cc(OC)c1OC
• InChI: InChI=1S/C23H29N3O5/c1-16(27)14-26(15-17-8-6-5-7-9-17)11-10-21-24-23(25-31-21)18-12-19(28-2)22(30-4)20(13-18)29-3/h5-9,12-13,16,27H,10-11,14-15H2,1-4H3/t16-/m0/s1
• InChIKey: HXCGWQOFWUVYBI-INIZCTEOSA-N
• XLogP: 3.19
• TPSA: 90.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol?

The IUPAC name of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol (CID 93181629) is (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol is COc1cc(-c2noc(CCN(Cc3ccccc3)C[C@H](C)O)n2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol?

The InChIKey is HXCGWQOFWUVYBI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-16(27)14-26(15-17-8-6-5-7-9-17)11-10-21-24-23(25-31-21)18-12-19(28-2)22(30-4)20(13-18)29-3/h5-9,12-13,16,27H,10-11,14-15H2,1-4H3/t16-/m0/s1.

What are the key properties of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol?

(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol has a molecular weight of 427.50 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol is sourced from PubChem (CID 93181629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).