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

C25H18F2N2O2S — CID 90715840

IUPACN-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCc2cccc(F)c2)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H18F2N2O2S/c1-2-24(30)29(25-28-23(16-32-25)18-6-8-19(26)9-7-18)21-10-12-22(13-11-21)31-15-17-4-3-5-20(27)14-17/h2-14,16H,1,15H2
InChIKeyAAMZPEOWVXZKEX-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.52
Rot. Bonds7

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

N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 90715840) has the molecular formula C25H18F2N2O2S and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID90715840
Molecular FormulaC25H18F2N2O2S
Molecular Weight448.49 g/mol
Exact Mass448.11
IUPAC NameN-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCc2cccc(F)c2)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H18F2N2O2S/c1-2-24(30)29(25-28-23(16-32-25)18-6-8-19(26)9-7-18)21-10-12-22(13-11-21)31-15-17-4-3-5-20(27)14-17/h2-14,16H,1,15H2
InChIKeyAAMZPEOWVXZKEX-UHFFFAOYSA-N
XLogP6.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 90715840) is N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)N(c1ccc(OCc2cccc(F)c2)cc1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is AAMZPEOWVXZKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O2S/c1-2-24(30)29(25-28-23(16-32-25)18-6-8-19(26)9-7-18)21-10-12-22(13-11-21)31-15-17-4-3-5-20(27)14-17/h2-14,16H,1,15H2.
What are the key properties of N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 448.49 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 90715840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).