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

C27H32N2O4S — CID 19202843

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

(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 19202843) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 19202843
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OCCC(C)C)c(OC)c3)n2)cc1
• InChI: InChI=1S/C27H32N2O4S/c1-5-15-32-22-10-8-21(9-11-22)23-18-34-27(28-23)29-26(30)13-7-20-6-12-24(25(17-20)31-4)33-16-14-19(2)3/h6-13,17-19H,5,14-16H2,1-4H3,(H,28,29,30)/b13-7+
• InChIKey: JQCLAPFNDNUYPA-NTUHNPAUSA-N
• XLogP: 6.68
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 19202843) is (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OCCC(C)C)c(OC)c3)n2)cc1.

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

The InChIKey is JQCLAPFNDNUYPA-NTUHNPAUSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-5-15-32-22-10-8-21(9-11-22)23-18-34-27(28-23)29-26(30)13-7-20-6-12-24(25(17-20)31-4)33-16-14-19(2)3/h6-13,17-19H,5,14-16H2,1-4H3,(H,28,29,30)/b13-7+.

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

(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 480.63 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19202843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).