N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide

C21H20FN3O3S — CID 7522175

IUPACN'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
SMILESCCOc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-18-9-7-16(8-10-18)24-20(27)19(26)23-12-11-17-13-29-21(25-17)14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyZCUGGWSVVNNTDS-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.65
Rot. Bonds7

About N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide

N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide (PubChem CID 7522175) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
PubChem CID7522175
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
SMILESCCOc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-18-9-7-16(8-10-18)24-20(27)19(26)23-12-11-17-13-29-21(25-17)14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyZCUGGWSVVNNTDS-UHFFFAOYSA-N
XLogP3.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide (CID 7522175) is N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide is CCOc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The InChIKey is ZCUGGWSVVNNTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-28-18-9-7-16(8-10-18)24-20(27)19(26)23-12-11-17-13-29-21(25-17)14-3-5-15(22)6-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide has a molecular weight of 413.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide is sourced from PubChem (CID 7522175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).