2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride

C22H24ClN5O2S — CID 662789

About 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride

2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride (PubChem CID 662789) has the molecular formula C22H24ClN5O2S and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride.

Molecular Properties

• Compound Name: 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride
• PubChem CID: 662789
• Molecular Formula: C22H24ClN5O2S
• Molecular Weight: 457.99 g/mol
• Exact Mass: 457.13
• IUPAC Name: 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride
• SMILES: Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.[Cl-].[H+]
• InChI: InChI=1S/C22H23N5O2S.ClH/c1-13-6-5-9-18(14(13)2)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-8-4-3-7-16(15)19;/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28);1H/t17-;/m0./s1
• InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
• XLogP: 1.26
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.99
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride?

The IUPAC name of 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride (CID 662789) is 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride.

What is the SMILES notation for 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride?

The canonical SMILES for 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride is Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.[Cl-].[H+].

What is the InChIKey of 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride?

The InChIKey is BMMRHWOSSJELQZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H23N5O2S.ClH/c1-13-6-5-9-18(14(13)2)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-8-4-3-7-16(15)19;/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28);1H/t17-;/m0./s1.

What are the key properties of 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride?

2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride has a molecular weight of 457.99 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide;hydron;chloride is sourced from PubChem (CID 662789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).