[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium

C21H27N4O3S+ — CID 9375027

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium

[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (PubChem CID 9375027) has the molecular formula C21H27N4O3S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
• PubChem CID: 9375027
• Molecular Formula: C21H27N4O3S+
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.18
• IUPAC Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
• SMILES: CCc1cccc(C)c1NC(=O)C[NH+](CCOC)Cc1nnc(-c2cccs2)o1
• InChI: InChI=1S/C21H26N4O3S/c1-4-16-8-5-7-15(2)20(16)22-18(26)13-25(10-11-27-3)14-19-23-24-21(28-19)17-9-6-12-29-17/h5-9,12H,4,10-11,13-14H2,1-3H3,(H,22,26)/p+1
• InChIKey: YFXAYAVIBQEHFP-UHFFFAOYSA-O
• XLogP: 2.34
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?

The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (CID 9375027) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.

What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?

The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is CCc1cccc(C)c1NC(=O)C[NH+](CCOC)Cc1nnc(-c2cccs2)o1.

What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?

The InChIKey is YFXAYAVIBQEHFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3S/c1-4-16-8-5-7-15(2)20(16)22-18(26)13-25(10-11-27-3)14-19-23-24-21(28-19)17-9-6-12-29-17/h5-9,12H,4,10-11,13-14H2,1-3H3,(H,22,26)/p+1.

What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?

[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium has a molecular weight of 415.54 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is sourced from PubChem (CID 9375027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).