N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C22H25ClN4OS — CID 58214423

About N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214423) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 58214423
• Molecular Formula: C22H25ClN4OS
• Molecular Weight: 428.99 g/mol
• Exact Mass: 428.14
• IUPAC Name: N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Oc2nc(C(C)c3ccc(Cl)cc3)ns2)cc1C
• InChI: InChI=1S/C22H25ClN4OS/c1-6-27(5)13-24-19-11-15(3)20(12-14(19)2)28-22-25-21(26-29-22)16(4)17-7-9-18(23)10-8-17/h7-13,16H,6H2,1-5H3/b24-13+
• InChIKey: GQPYIFADGLDQMJ-ZMOGYAJESA-N
• XLogP: 6.36
• TPSA: 50.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.99
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214423) is N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

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

The canonical SMILES for N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(C(C)c3ccc(Cl)cc3)ns2)cc1C.

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

The InChIKey is GQPYIFADGLDQMJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-6-27(5)13-24-19-11-15(3)20(12-14(19)2)28-22-25-21(26-29-22)16(4)17-7-9-18(23)10-8-17/h7-13,16H,6H2,1-5H3/b24-13+.

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

N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 428.99 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[3-[1-(4-chlorophenyl)ethyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).