(Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C25H26N4O3S — CID 170910715

About (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170910715) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170910715
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: Cc1ccc(C)c(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(C(C)C)s3)cc2)c1
• InChI: InChI=1S/C25H26N4O3S/c1-16(2)24-28-29-25(33-24)27-23(30)20(15-26)14-19-7-9-21(10-8-19)31-11-12-32-22-13-17(3)5-6-18(22)4/h5-10,13-14,16H,11-12H2,1-4H3,(H,27,29,30)/b20-14-
• InChIKey: LPGAZJDLTDIUDE-ZHZULCJRSA-N
• XLogP: 5.28
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170910715) is (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1ccc(C)c(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(C(C)C)s3)cc2)c1.

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

The InChIKey is LPGAZJDLTDIUDE-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-16(2)24-28-29-25(33-24)27-23(30)20(15-26)14-19-7-9-21(10-8-19)31-11-12-32-22-13-17(3)5-6-18(22)4/h5-10,13-14,16H,11-12H2,1-4H3,(H,27,29,30)/b20-14-.

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

(Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 462.58 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170910715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).