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

C29H26N4O4S — CID 171331558

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

2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171331558) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171331558
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: Cc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nnc(COc4ccccc4)s3)cc2)c(C)c1
• InChI: InChI=1S/C29H26N4O4S/c1-20-8-13-26(21(2)16-20)36-15-14-35-25-11-9-22(10-12-25)17-23(18-30)28(34)31-29-33-32-27(38-29)19-37-24-6-4-3-5-7-24/h3-13,16-17H,14-15,19H2,1-2H3,(H,31,33,34)
• InChIKey: CGIMIGQCTRYCDP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.74
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-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171331558) is 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nnc(COc4ccccc4)s3)cc2)c(C)c1.

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

The InChIKey is CGIMIGQCTRYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-20-8-13-26(21(2)16-20)36-15-14-35-25-11-9-22(10-12-25)17-23(18-30)28(34)31-29-33-32-27(38-29)19-37-24-6-4-3-5-7-24/h3-13,16-17H,14-15,19H2,1-2H3,(H,31,33,34).

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

2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 526.62 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171331558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).