2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

C22H19ClFN3O5S — CID 87418574

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc2c(c1)OCO2)C(=O)Nc1nc(CC(=O)Nc2ccc(F)cc2)c(Cl)s1
InChIInChI=1S/C22H19ClFN3O5S/c1-22(2,32-14-7-8-16-17(9-14)31-11-30-16)20(29)27-21-26-15(19(23)33-21)10-18(28)25-13-5-3-12(24)4-6-13/h3-9H,10-11H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyANEFMHJANNRUNW-UHFFFAOYSA-N
MW491.93 g/mol
LogP4.64
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 87418574) has the molecular formula C22H19ClFN3O5S and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID87418574
Molecular FormulaC22H19ClFN3O5S
Molecular Weight491.93 g/mol
Exact Mass491.07
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc2c(c1)OCO2)C(=O)Nc1nc(CC(=O)Nc2ccc(F)cc2)c(Cl)s1
InChIInChI=1S/C22H19ClFN3O5S/c1-22(2,32-14-7-8-16-17(9-14)31-11-30-16)20(29)27-21-26-15(19(23)33-21)10-18(28)25-13-5-3-12(24)4-6-13/h3-9H,10-11H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyANEFMHJANNRUNW-UHFFFAOYSA-N
XLogP4.64
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[2-(1,3-benzodioxol-5-yloxy)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 67486999
2-[5-chloro-2-[[2-(2,5-difluorophenoxy)-2-methylpropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 24957929
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2356434
2-[5-chloro-2-[[2-(2,5-difluorophenoxy)-2-methylpropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-methyl-2-(3-nitrophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87417864
2-(4-fluorophenoxy)-N-[4-(2-hydroxyethyl)phenyl]-2-methylpropanamide
CID 110902168
N-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197476
N-[4-(4-ethoxyphenyl)phenyl]-2-(4-fluorophenoxy)-2-methylpropanamide
CID 164531783
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568131
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
2-(4-chlorophenoxy)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methylpropanamide
CID 100518354
dimethyl 5-[[2-(4-fluorophenoxy)-2-methylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 30855027

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 87418574) is 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)(Oc1ccc2c(c1)OCO2)C(=O)Nc1nc(CC(=O)Nc2ccc(F)cc2)c(Cl)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is ANEFMHJANNRUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O5S/c1-22(2,32-14-7-8-16-17(9-14)31-11-30-16)20(29)27-21-26-15(19(23)33-21)10-18(28)25-13-5-3-12(24)4-6-13/h3-9H,10-11H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 491.93 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 87418574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).