N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide

C21H19Cl2FN2O3S — CID 46013161

IUPACN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccccc1F
InChIInChI=1S/C21H19Cl2FN2O3S/c1-28-9-8-26(21(27)16-4-2-3-5-18(16)24)11-15-13-30-20(25-15)12-29-19-10-14(22)6-7-17(19)23/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyDSWDQVFAKPVRDZ-UHFFFAOYSA-N
MW469.37 g/mol
LogP5.46
Rot. Bonds9

About N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide

N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 46013161) has the molecular formula C21H19Cl2FN2O3S and a molecular weight of 469.37 g/mol. Its IUPAC name is N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID46013161
Molecular FormulaC21H19Cl2FN2O3S
Molecular Weight469.37 g/mol
Exact Mass468.05
IUPAC NameN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccccc1F
InChIInChI=1S/C21H19Cl2FN2O3S/c1-28-9-8-26(21(27)16-4-2-3-5-18(16)24)11-15-13-30-20(25-15)12-29-19-10-14(22)6-7-17(19)23/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyDSWDQVFAKPVRDZ-UHFFFAOYSA-N
XLogP5.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide (CID 46013161) is N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide is COCCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccccc1F.
What is the InChIKey of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is DSWDQVFAKPVRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O3S/c1-28-9-8-26(21(27)16-4-2-3-5-18(16)24)11-15-13-30-20(25-15)12-29-19-10-14(22)6-7-17(19)23/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 469.37 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 46013161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).