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

C26H21FN2O3S — CID 91586055

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

N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 91586055) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 91586055
• Molecular Formula: C26H21FN2O3S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.13
• IUPAC Name: N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(OCc2cccc(F)c2)cc1)c1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C26H21FN2O3S/c1-3-25(30)29(26-28-24(17-33-26)19-7-11-22(31-2)12-8-19)21-9-13-23(14-10-21)32-16-18-5-4-6-20(27)15-18/h3-15,17H,1,16H2,2H3
• InChIKey: OPTSHVLODGTJSA-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
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 N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 91586055) is N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)N(c1ccc(OCc2cccc(F)c2)cc1)c1nc(-c2ccc(OC)cc2)cs1.

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

The InChIKey is OPTSHVLODGTJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c1-3-25(30)29(26-28-24(17-33-26)19-7-11-22(31-2)12-8-19)21-9-13-23(14-10-21)32-16-18-5-4-6-20(27)15-18/h3-15,17H,1,16H2,2H3.

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

N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 91586055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).