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

C25H27ClN4OS — CID 66690542

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

N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66690542) has the molecular formula C25H27ClN4OS and a molecular weight of 467.04 g/mol. Its IUPAC name is N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 66690542
• Molecular Formula: C25H27ClN4OS
• Molecular Weight: 467.04 g/mol
• Exact Mass: 466.16
• IUPAC Name: N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Oc2snc(C(C)(C)c3ccc(Cl)cc3)c2C#N)cc1C
• InChI: InChI=1S/C25H27ClN4OS/c1-7-30(6)15-28-21-12-17(3)22(13-16(21)2)31-24-20(14-27)23(29-32-24)25(4,5)18-8-10-19(26)11-9-18/h8-13,15H,7H2,1-6H3/b28-15+
• InChIKey: SGBUKVJVQANFOB-RWPZCVJISA-N
• XLogP: 7.01
• TPSA: 61.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.04
LogP ≤ 5	7.01
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-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 66690542) is N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

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

The canonical SMILES for N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2snc(C(C)(C)c3ccc(Cl)cc3)c2C#N)cc1C.

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

The InChIKey is SGBUKVJVQANFOB-RWPZCVJISA-N. The full InChI is InChI=1S/C25H27ClN4OS/c1-7-30(6)15-28-21-12-17(3)22(13-16(21)2)31-24-20(14-27)23(29-32-24)25(4,5)18-8-10-19(26)11-9-18/h8-13,15H,7H2,1-6H3/b28-15+.

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

N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 467.04 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[3-[2-(4-chlorophenyl)propan-2-yl]-4-cyano-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66690542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).