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

C23H25ClN4OS — CID 58214466

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

N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214466) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 58214466
• Molecular Formula: C23H25ClN4OS
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.14
• IUPAC Name: N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Oc2nc(C3(c4ccc(Cl)cc4)CC3)ns2)cc1C
• InChI: InChI=1S/C23H25ClN4OS/c1-5-28(4)14-25-19-12-16(3)20(13-15(19)2)29-22-26-21(27-30-22)23(10-11-23)17-6-8-18(24)9-7-17/h6-9,12-14H,5,10-11H2,1-4H3/b25-14+
• InChIKey: PWTGNABTVMSXGG-AFUMVMLFSA-N
• XLogP: 6.29
• TPSA: 50.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	6.29
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)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214466) is N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-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)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?

The canonical SMILES for N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(C3(c4ccc(Cl)cc4)CC3)ns2)cc1C.

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

The InChIKey is PWTGNABTVMSXGG-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-5-28(4)14-25-19-12-16(3)20(13-15(19)2)29-22-26-21(27-30-22)23(10-11-23)17-6-8-18(24)9-7-17/h6-9,12-14H,5,10-11H2,1-4H3/b25-14+.

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

N'-[4-[[3-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 441.00 g/mol, XLogP of 6.29, 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)cyclopropyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).