(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium

C17H19BrN3O2S+ — CID 9039750

About (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium

(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (PubChem CID 9039750) has the molecular formula C17H19BrN3O2S+ and a molecular weight of 409.33 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.

Molecular Properties

• Compound Name: (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
• PubChem CID: 9039750
• Molecular Formula: C17H19BrN3O2S+
• Molecular Weight: 409.33 g/mol
• Exact Mass: 408.04
• IUPAC Name: (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
• SMILES: COc1ccc(Br)cc1C[NH+](C)[C@@H](C)c1nnc(-c2cccs2)o1
• InChI: InChI=1S/C17H18BrN3O2S/c1-11(16-19-20-17(23-16)15-5-4-8-24-15)21(2)10-12-9-13(18)6-7-14(12)22-3/h4-9,11H,10H2,1-3H3/p+1/t11-/m0/s1
• InChIKey: RGQNRBOJADNUGP-NSHDSACASA-O
• XLogP: 3.35
• TPSA: 52.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.33
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?

The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (CID 9039750) is (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.

What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?

The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is COc1ccc(Br)cc1C[NH+](C)[C@@H](C)c1nnc(-c2cccs2)o1.

What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?

The InChIKey is RGQNRBOJADNUGP-NSHDSACASA-O. The full InChI is InChI=1S/C17H18BrN3O2S/c1-11(16-19-20-17(23-16)15-5-4-8-24-15)21(2)10-12-9-13(18)6-7-14(12)22-3/h4-9,11H,10H2,1-3H3/p+1/t11-/m0/s1.

What are the key properties of (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?

(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium has a molecular weight of 409.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is sourced from PubChem (CID 9039750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).