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

C22H23FN2O2S — CID 50746395

IUPAC2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(OCc2nc(C)c(C(=O)NC(C)c3ccc(F)cc3)s2)cc1C
InChIInChI=1S/C22H23FN2O2S/c1-13-5-10-19(11-14(13)2)27-12-20-24-16(4)21(28-20)22(26)25-15(3)17-6-8-18(23)9-7-17/h5-11,15H,12H2,1-4H3,(H,25,26)
InChIKeyJTESIAANCDKHEL-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.28
Rot. Bonds6

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

2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 50746395) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID50746395
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(OCc2nc(C)c(C(=O)NC(C)c3ccc(F)cc3)s2)cc1C
InChIInChI=1S/C22H23FN2O2S/c1-13-5-10-19(11-14(13)2)27-12-20-24-16(4)21(28-20)22(26)25-15(3)17-6-8-18(23)9-7-17/h5-11,15H,12H2,1-4H3,(H,25,26)
InChIKeyJTESIAANCDKHEL-UHFFFAOYSA-N
XLogP5.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethylphenoxy)methyl]-4-methyl-N-[(1S)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 97047072
2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24639532
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119368687
N-(1-amino-4-methylpentan-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119585509
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403
N-(2,5-dimethylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616326
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
2-(methoxymethyl)-4-methyl-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110374805
N-cyclopropyl-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 95101882
2-[(3,4-dimethylphenoxy)methyl]-4-methyl-N-(2-thiophen-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 50746443
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55710144
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 50746395) is 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ccc(OCc2nc(C)c(C(=O)NC(C)c3ccc(F)cc3)s2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JTESIAANCDKHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-13-5-10-19(11-14(13)2)27-12-20-24-16(4)21(28-20)22(26)25-15(3)17-6-8-18(23)9-7-17/h5-11,15H,12H2,1-4H3,(H,25,26).
What are the key properties of 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 50746395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).