2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H21FN2O3S — CID 55878596

IUPAC2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOCCOc1cccc(NC(=O)c2sc(Cc3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H21FN2O3S/c1-14-20(28-19(23-14)12-15-6-8-16(22)9-7-15)21(25)24-17-4-3-5-18(13-17)27-11-10-26-2/h3-9,13H,10-12H2,1-2H3,(H,24,25)
InChIKeyPSZHSBVDGYXYHG-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.46
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55878596) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55878596
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOCCOc1cccc(NC(=O)c2sc(Cc3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H21FN2O3S/c1-14-20(28-19(23-14)12-15-6-8-16(22)9-7-15)21(25)24-17-4-3-5-18(13-17)27-11-10-26-2/h3-9,13H,10-12H2,1-2H3,(H,24,25)
InChIKeyPSZHSBVDGYXYHG-UHFFFAOYSA-N
XLogP4.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 55804818
2-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55657916
2-(methoxymethyl)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 110374885
2-benzyl-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 39886571
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
2-(4-fluorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55624281
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 16616389
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30142312
2-(4-fluorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78823798
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55710144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55878596) is 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is COCCOc1cccc(NC(=O)c2sc(Cc3ccc(F)cc3)nc2C)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is PSZHSBVDGYXYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-14-20(28-19(23-14)12-15-6-8-16(22)9-7-15)21(25)24-17-4-3-5-18(13-17)27-11-10-26-2/h3-9,13H,10-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55878596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).