2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole

C22H22FN2OS+ — CID 9495147

IUPAC2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole
SMILESFc1ccc(OCc2nc(C[NH+]3CC=C(c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C22H21FN2OS/c23-19-6-8-21(9-7-19)26-15-22-24-20(16-27-22)14-25-12-10-18(11-13-25)17-4-2-1-3-5-17/h1-10,16H,11-15H2/p+1
InChIKeyMZJWEBLTBGXJAT-UHFFFAOYSA-O
MW381.50 g/mol
LogP3.73
Rot. Bonds6

About 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole

2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole (PubChem CID 9495147) has the molecular formula C22H22FN2OS+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole
PubChem CID9495147
Molecular FormulaC22H22FN2OS+
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole
SMILESFc1ccc(OCc2nc(C[NH+]3CC=C(c4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C22H21FN2OS/c23-19-6-8-21(9-7-19)26-15-22-24-20(16-27-22)14-25-12-10-18(11-13-25)17-4-2-1-3-5-17/h1-10,16H,11-15H2/p+1
InChIKeyMZJWEBLTBGXJAT-UHFFFAOYSA-O
XLogP3.73
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole (CID 9495147) is 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole is Fc1ccc(OCc2nc(C[NH+]3CC=C(c4ccccc4)CC3)cs2)cc1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole?
The InChIKey is MZJWEBLTBGXJAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21FN2OS/c23-19-6-8-21(9-7-19)26-15-22-24-20(16-27-22)14-25-12-10-18(11-13-25)17-4-2-1-3-5-17/h1-10,16H,11-15H2/p+1.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole?
2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole has a molecular weight of 381.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 9495147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).