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

C25H25N5O5S — CID 170916045

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

(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916045) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-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-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170916045
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(C)s2)ccc1OCCOc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C25H25N5O5S/c1-4-33-23-14-18(13-19(15-26)24(32)28-25-30-29-17(3)36-25)5-10-22(23)35-12-11-34-21-8-6-20(7-9-21)27-16(2)31/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,31)(H,28,30,32)/b19-13-
• InChIKey: DONSQFMCFFZXGA-UYRXBGFRSA-N
• XLogP: 4.21
• TPSA: 135.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-ethoxyphenyl]-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-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916045) is (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-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-ethoxyphenyl]-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-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(C)s2)ccc1OCCOc1ccc(NC(C)=O)cc1.

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

The InChIKey is DONSQFMCFFZXGA-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-4-33-23-14-18(13-19(15-26)24(32)28-25-30-29-17(3)36-25)5-10-22(23)35-12-11-34-21-8-6-20(7-9-21)27-16(2)31/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,31)(H,28,30,32)/b19-13-.

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

(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 507.57 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).