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

C23H21ClN4O3S — CID 171331452

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

3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171331452) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 171331452
• Molecular Formula: C23H21ClN4O3S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.10
• IUPAC Name: 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CC(C)c1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3ccccc3Cl)cc2)s1
• InChI: InChI=1S/C23H21ClN4O3S/c1-15(2)22-27-28-23(32-22)26-21(29)17(14-25)13-16-7-9-18(10-8-16)30-11-12-31-20-6-4-3-5-19(20)24/h3-10,13,15H,11-12H2,1-2H3,(H,26,28,29)
• InChIKey: OKUSEHNQGYHEQY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.97
LogP ≤ 5	5.32
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 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171331452) is 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)c1nnc(NC(=O)C(C#N)=Cc2ccc(OCCOc3ccccc3Cl)cc2)s1.

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

The InChIKey is OKUSEHNQGYHEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-15(2)22-27-28-23(32-22)26-21(29)17(14-25)13-16-7-9-18(10-8-16)30-11-12-31-20-6-4-3-5-19(20)24/h3-10,13,15H,11-12H2,1-2H3,(H,26,28,29).

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

3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 468.97 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).