3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C24H26N2O3S — CID 3552258

About 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 3552258) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 3552258
• Molecular Formula: C24H26N2O3S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.17
• IUPAC Name: 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc(-c3ccccc3)cs2)ccc1OCCC(C)C
• InChI: InChI=1S/C24H26N2O3S/c1-17(2)13-14-29-21-11-9-18(15-22(21)28-3)10-12-23(27)26-24-25-20(16-30-24)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3,(H,25,26,27)
• InChIKey: ZKZWSMNNFTVMIN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	5.90
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-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 3552258) is 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(-c3ccccc3)cs2)ccc1OCCC(C)C.

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

The InChIKey is ZKZWSMNNFTVMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-17(2)13-14-29-21-11-9-18(15-22(21)28-3)10-12-23(27)26-24-25-20(16-30-24)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3,(H,25,26,27).

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

3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 422.55 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 3552258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).