3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

C22H20FN3O4S — CID 55432975

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)ccc1OCC(N)=O
InChIInChI=1S/C22H20FN3O4S/c1-29-19-11-15(4-8-18(19)30-13-20(24)27)5-9-21(28)26-22-25-12-17(31-22)10-14-2-6-16(23)7-3-14/h2-9,11-12H,10,13H2,1H3,(H2,24,27)(H,25,26,28)
InChIKeyYHUOMFYBOHTMMG-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.40
Rot. Bonds9

About 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 55432975) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID55432975
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)ccc1OCC(N)=O
InChIInChI=1S/C22H20FN3O4S/c1-29-19-11-15(4-8-18(19)30-13-20(24)27)5-9-21(28)26-22-25-12-17(31-22)10-14-2-6-16(23)7-3-14/h2-9,11-12H,10,13H2,1H3,(H2,24,27)(H,25,26,28)
InChIKeyYHUOMFYBOHTMMG-UHFFFAOYSA-N
XLogP3.40
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18272209
(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 2177042
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55993818
3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1113599
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4534960
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 879028
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 86920219
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26197747
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 55432975) is 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)ccc1OCC(N)=O.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is YHUOMFYBOHTMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-29-19-11-15(4-8-18(19)30-13-20(24)27)5-9-21(28)26-22-25-12-17(31-22)10-14-2-6-16(23)7-3-14/h2-9,11-12H,10,13H2,1H3,(H2,24,27)(H,25,26,28).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 441.48 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 55432975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).