(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C25H25N5O6S — CID 170916228

About (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916228) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170916228
• Molecular Formula: C25H25N5O6S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.15
• IUPAC Name: (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(C)s2)cc(OC)c1OCCOc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C25H25N5O6S/c1-15(31)27-19-5-7-20(8-6-19)35-9-10-36-23-21(33-3)12-17(13-22(23)34-4)11-18(14-26)24(32)28-25-30-29-16(2)37-25/h5-8,11-13H,9-10H2,1-4H3,(H,27,31)(H,28,30,32)/b18-11-
• InChIKey: CRQUWVWTFXOXBH-WQRHYEAKSA-N
• XLogP: 3.83
• TPSA: 144.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916228) is (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(C)s2)cc(OC)c1OCCOc1ccc(NC(C)=O)cc1.

What is the InChIKey of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is CRQUWVWTFXOXBH-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-15(31)27-19-5-7-20(8-6-19)35-9-10-36-23-21(33-3)12-17(13-22(23)34-4)11-18(14-26)24(32)28-25-30-29-16(2)37-25/h5-8,11-13H,9-10H2,1-4H3,(H,27,31)(H,28,30,32)/b18-11-.

What are the key properties of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 523.57 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).