2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C29H29F3N4O4S — CID 171331332

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

2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171331332) has the molecular formula C29H29F3N4O4S and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171331332
• Molecular Formula: C29H29F3N4O4S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCCOc1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C29H29F3N4O4S/c1-2-38-25-17-19(16-22(18-33)26(37)34-28-36-35-27(41-28)29(30,31)32)8-13-24(25)40-15-14-39-23-11-9-21(10-12-23)20-6-4-3-5-7-20/h8-13,16-17,20H,2-7,14-15H2,1H3,(H,34,36,37)
• InChIKey: NZOHADWXWVAZKA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	7.01
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-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171331332) is 2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCCOc1ccc(C2CCCCC2)cc1.

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

The InChIKey is NZOHADWXWVAZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4S/c1-2-38-25-17-19(16-22(18-33)26(37)34-28-36-35-27(41-28)29(30,31)32)8-13-24(25)40-15-14-39-23-11-9-21(10-12-23)20-6-4-3-5-7-20/h8-13,16-17,20H,2-7,14-15H2,1H3,(H,34,36,37).

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

2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 586.64 g/mol, XLogP of 7.01, 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-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171331332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).