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

C24H26N2O3S — CID 4086189

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

3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4086189) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 4086189
• Molecular Formula: C24H26N2O3S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.17
• IUPAC Name: 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCOc1ccc(C=CC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1OCC
• InChI: InChI=1S/C24H26N2O3S/c1-5-28-21-11-8-18(14-22(21)29-6-2)9-12-23(27)26-24-25-20(15-30-24)19-10-7-16(3)17(4)13-19/h7-15H,5-6H2,1-4H3,(H,25,26,27)
• InChIKey: QEJHLUNYRKRBTM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4086189) is 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCOc1ccc(C=CC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1OCC.

What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is QEJHLUNYRKRBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-5-28-21-11-8-18(14-22(21)29-6-2)9-12-23(27)26-24-25-20(15-30-24)19-10-7-16(3)17(4)13-19/h7-15H,5-6H2,1-4H3,(H,25,26,27).

What are the key properties of 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 422.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4086189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).