(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C24H23N3O3S — CID 170913111

About (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913111) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170913111
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: Cc1cccc(C)c1OCCCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C24H23N3O3S/c1-17-5-3-6-18(2)22(17)30-13-4-12-29-21-9-7-19(8-10-21)15-20(16-25)23(28)27-24-26-11-14-31-24/h3,5-11,14-15H,4,12-13H2,1-2H3,(H,26,27,28)/b20-15-
• InChIKey: CGTJFKRUQLEZLF-HKWRFOASSA-N
• XLogP: 5.15
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170913111) is (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1cccc(C)c1OCCCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1.

What is the InChIKey of (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is CGTJFKRUQLEZLF-HKWRFOASSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-17-5-3-6-18(2)22(17)30-13-4-12-29-21-9-7-19(8-10-21)15-20(16-25)23(28)27-24-26-11-14-31-24/h3,5-11,14-15H,4,12-13H2,1-2H3,(H,26,27,28)/b20-15-.

What are the key properties of (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 433.53 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).