N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H17FN2O3S — CID 44611178

IUPACN-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C#Cc2ccc(O)cc2)sc1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3S/c1-14-20(21(26)23-12-13-27-18-9-5-16(22)6-10-18)28-19(24-14)11-4-15-2-7-17(25)8-3-15/h2-3,5-10,25H,12-13H2,1H3,(H,23,26)
InChIKeyJPXXFQSJRAHSOL-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.50
Rot. Bonds5

About N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 44611178) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID44611178
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C#Cc2ccc(O)cc2)sc1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3S/c1-14-20(21(26)23-12-13-27-18-9-5-16(22)6-10-18)28-19(24-14)11-4-15-2-7-17(25)8-3-15/h2-3,5-10,25H,12-13H2,1H3,(H,23,26)
InChIKeyJPXXFQSJRAHSOL-UHFFFAOYSA-N
XLogP3.50
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 44596299
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37362690
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 26710485
2-(4-methoxyphenyl)-4-methyl-N-(3-phenoxypropyl)-1,3-thiazole-5-carboxamide
CID 22830449
2-[(4-fluorophenoxy)methyl]-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-1,3-thiazole-5-carboxamide
CID 112808780
4-ethyl-N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37363004
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
N-[2-(3-fluorophenoxy)ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 35097252
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-2-(2-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 110389332

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 44611178) is N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(C#Cc2ccc(O)cc2)sc1C(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JPXXFQSJRAHSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-14-20(21(26)23-12-13-27-18-9-5-16(22)6-10-18)28-19(24-14)11-4-15-2-7-17(25)8-3-15/h2-3,5-10,25H,12-13H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 44611178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).