2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine

C21H33N3OS — CID 71290756

About 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine

2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (PubChem CID 71290756) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
• PubChem CID: 71290756
• Molecular Formula: C21H33N3OS
• Molecular Weight: 375.58 g/mol
• Exact Mass: 375.23
• IUPAC Name: 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
• SMILES: CCN(C)CCc1cc(C)c(Oc2nc(CCC(C)(C)C)ns2)cc1C
• InChI: InChI=1S/C21H33N3OS/c1-8-24(7)12-10-17-13-16(3)18(14-15(17)2)25-20-22-19(23-26-20)9-11-21(4,5)6/h13-14H,8-12H2,1-7H3
• InChIKey: QNEUSBXVTLZDGQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?

The IUPAC name of 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (CID 71290756) is 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.

What is the SMILES notation for 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?

The canonical SMILES for 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(CCC(C)(C)C)ns2)cc1C.

What is the InChIKey of 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?

The InChIKey is QNEUSBXVTLZDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-8-24(7)12-10-17-13-16(3)18(14-15(17)2)25-20-22-19(23-26-20)9-11-21(4,5)6/h13-14H,8-12H2,1-7H3.

What are the key properties of 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?

2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine has a molecular weight of 375.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(3,3-dimethylbutyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71290756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).