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

C26H21FN2O3S — CID 91586055

IUPACN-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCc2cccc(F)c2)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=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
InChIKeyOPTSHVLODGTJSA-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.39
Rot. Bonds8

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 NameN-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID91586055
Molecular FormulaC26H21FN2O3S
Molecular Weight460.53 g/mol
Exact Mass460.13
IUPAC NameN-[4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(OCc2cccc(F)c2)cc1)c1nc(-c2ccc(OC)cc2)cs1
InChIInChI=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
InChIKeyOPTSHVLODGTJSA-UHFFFAOYSA-N
XLogP6.39
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-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).