2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide

C22H19N3O2S — CID 78784199

IUPAC2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESCOc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccc(C)cc3C)cs2)c1
InChIInChI=1S/C22H19N3O2S/c1-14-7-8-20(15(2)9-14)25-21(26)17(12-23)10-18-13-28-22(24-18)16-5-4-6-19(11-16)27-3/h4-11,13H,1-3H3,(H,25,26)
InChIKeyWAEKPYHDKLRNLO-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.98
Rot. Bonds5

About 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide

2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (PubChem CID 78784199) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
PubChem CID78784199
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESCOc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccc(C)cc3C)cs2)c1
InChIInChI=1S/C22H19N3O2S/c1-14-7-8-20(15(2)9-14)25-21(26)17(12-23)10-18-13-28-22(24-18)16-5-4-6-19(11-16)27-3/h4-11,13H,1-3H3,(H,25,26)
InChIKeyWAEKPYHDKLRNLO-UHFFFAOYSA-N
XLogP4.98
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (CID 78784199) is 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is COc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccc(C)cc3C)cs2)c1.
What is the InChIKey of 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The InChIKey is WAEKPYHDKLRNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-7-8-20(15(2)9-14)25-21(26)17(12-23)10-18-13-28-22(24-18)16-5-4-6-19(11-16)27-3/h4-11,13H,1-3H3,(H,25,26).
What are the key properties of 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide has a molecular weight of 389.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is sourced from PubChem (CID 78784199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).