benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H36N4O4S — CID 67230021

About benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67230021) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 67230021
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCNc1nnc(-c2cc(C)c(OCC3CN(C(=O)OCc4ccccc4)C(C)(C)O3)c(C)c2)s1
• InChI: InChI=1S/C28H36N4O4S/c1-6-7-13-29-26-31-30-25(37-26)22-14-19(2)24(20(3)15-22)34-18-23-16-32(28(4,5)36-23)27(33)35-17-21-11-9-8-10-12-21/h8-12,14-15,23H,6-7,13,16-18H2,1-5H3,(H,29,31)
• InChIKey: DMHCIZRAGVOAEH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67230021) is benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCNc1nnc(-c2cc(C)c(OCC3CN(C(=O)OCc4ccccc4)C(C)(C)O3)c(C)c2)s1.

What is the InChIKey of benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is DMHCIZRAGVOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-6-7-13-29-26-31-30-25(37-26)22-14-19(2)24(20(3)15-22)34-18-23-16-32(28(4,5)36-23)27(33)35-17-21-11-9-8-10-12-21/h8-12,14-15,23H,6-7,13,16-18H2,1-5H3,(H,29,31).

What are the key properties of benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[4-[5-(butylamino)-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67230021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).