3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide

C25H28N2O5S — CID 55709301

About 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide

3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 55709301) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
• PubChem CID: 55709301
• Molecular Formula: C25H28N2O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.17
• IUPAC Name: 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
• SMILES: COc1cc(C(C)NC(=O)C=Cc2ccccc2OCc2csc(C)n2)cc(OC)c1OC
• InChI: InChI=1S/C25H28N2O5S/c1-16(19-12-22(29-3)25(31-5)23(13-19)30-4)26-24(28)11-10-18-8-6-7-9-21(18)32-14-20-15-33-17(2)27-20/h6-13,15-16H,14H2,1-5H3,(H,26,28)
• InChIKey: HBOKCJCPBSGENY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide?

The IUPAC name of 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide (CID 55709301) is 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide?

The canonical SMILES for 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide is COc1cc(C(C)NC(=O)C=Cc2ccccc2OCc2csc(C)n2)cc(OC)c1OC.

What is the InChIKey of 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide?

The InChIKey is HBOKCJCPBSGENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-16(19-12-22(29-3)25(31-5)23(13-19)30-4)26-24(28)11-10-18-8-6-7-9-21(18)32-14-20-15-33-17(2)27-20/h6-13,15-16H,14H2,1-5H3,(H,26,28).

What are the key properties of 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide?

3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 468.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55709301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).