2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C28H32N4O4S — CID 171331290

About 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171331290) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171331290
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCCc1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3cc(C)ccc3C(C)C)c(OC)c2)s1
• InChI: InChI=1S/C28H32N4O4S/c1-6-7-26-31-32-28(37-26)30-27(33)21(17-29)15-20-9-11-23(25(16-20)34-5)35-12-13-36-24-14-19(4)8-10-22(24)18(2)3/h8-11,14-16,18H,6-7,12-13H2,1-5H3,(H,30,32,33)
• InChIKey: ZPVSZEHFPXNHBF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171331290) is 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3cc(C)ccc3C(C)C)c(OC)c2)s1.

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

The InChIKey is ZPVSZEHFPXNHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-6-7-26-31-32-28(37-26)30-27(33)21(17-29)15-20-9-11-23(25(16-20)34-5)35-12-13-36-24-14-19(4)8-10-22(24)18(2)3/h8-11,14-16,18H,6-7,12-13H2,1-5H3,(H,30,32,33).

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

2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 520.66 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).