N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

C22H21FN4O2S — CID 55843470

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccc(-c2nc(CC(=O)NCCNc3cccc(F)c3C#N)cs2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-2-29-17-8-6-15(7-9-17)22-27-16(14-30-22)12-21(28)26-11-10-25-20-5-3-4-19(23)18(20)13-24/h3-9,14,25H,2,10-12H2,1H3,(H,26,28)
InChIKeyWFMLJPVALFANBU-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.99
Rot. Bonds9

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 55843470) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID55843470
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccc(-c2nc(CC(=O)NCCNc3cccc(F)c3C#N)cs2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-2-29-17-8-6-15(7-9-17)22-27-16(14-30-22)12-21(28)26-11-10-25-20-5-3-4-19(23)18(20)13-24/h3-9,14,25H,2,10-12H2,1H3,(H,26,28)
InChIKeyWFMLJPVALFANBU-UHFFFAOYSA-N
XLogP3.99
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-ethylbenzamide
CID 35361449
N-(3-chloro-2-methylphenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46585675
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 31976871
N-(2-amino-2-ethylbutyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119642700
N-[2-(difluoromethylsulfanyl)phenyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46586964
N-(3-acetamidophenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46584283
N-(2,5-dimethylphenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46585808
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 55569851
N-[2-(2-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 9490539
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 55569763
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 55658227
N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55844616

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (CID 55843470) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is CCOc1ccc(-c2nc(CC(=O)NCCNc3cccc(F)c3C#N)cs2)cc1.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is WFMLJPVALFANBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-2-29-17-8-6-15(7-9-17)22-27-16(14-30-22)12-21(28)26-11-10-25-20-5-3-4-19(23)18(20)13-24/h3-9,14,25H,2,10-12H2,1H3,(H,26,28).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 424.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 55843470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).