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

C20H19BrClN5O2S — CID 52994483

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

2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride (PubChem CID 52994483) has the molecular formula C20H19BrClN5O2S and a molecular weight of 508.83 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-(4-bromophenyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride
• PubChem CID: 52994483
• Molecular Formula: C20H19BrClN5O2S
• Molecular Weight: 508.83 g/mol
• Exact Mass: 507.01
• IUPAC Name: 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride
• SMILES: Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H18BrN5O2S.ClH/c21-13-5-7-14(8-6-13)24-18(27)11-29-20-26-25-19(28-20)16(22)9-12-10-23-17-4-2-1-3-15(12)17;/h1-8,10,16,23H,9,11,22H2,(H,24,27);1H/t16-;/m0./s1
• InChIKey: BLUIITODVSPCIX-NTISSMGPSA-N
• XLogP: 4.71
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.83
LogP ≤ 5	4.71
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-(4-bromophenyl)acetamide;hydrochloride?

The IUPAC name of 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride (CID 52994483) is 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride.

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-(4-bromophenyl)acetamide;hydrochloride?

The canonical SMILES for 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride is Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1.

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

The InChIKey is BLUIITODVSPCIX-NTISSMGPSA-N. The full InChI is InChI=1S/C20H18BrN5O2S.ClH/c21-13-5-7-14(8-6-13)24-18(27)11-29-20-26-25-19(28-20)16(22)9-12-10-23-17-4-2-1-3-15(12)17;/h1-8,10,16,23H,9,11,22H2,(H,24,27);1H/t16-;/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-(4-bromophenyl)acetamide;hydrochloride?

2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide;hydrochloride has a molecular weight of 508.83 g/mol, XLogP of 4.71, 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-(4-bromophenyl)acetamide;hydrochloride is sourced from PubChem (CID 52994483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).