N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide

C21H20FN3O2S — CID 7216690

IUPACN'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C21H20FN3O2S/c1-13-6-7-14(2)18(10-13)25-20(27)19(26)23-9-8-17-12-28-21(24-17)15-4-3-5-16(22)11-15/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyDNEYPRASBLTIBO-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.86
Rot. Bonds5

About N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide

N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide (PubChem CID 7216690) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
PubChem CID7216690
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C21H20FN3O2S/c1-13-6-7-14(2)18(10-13)25-20(27)19(26)23-9-8-17-12-28-21(24-17)15-4-3-5-16(22)11-15/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyDNEYPRASBLTIBO-UHFFFAOYSA-N
XLogP3.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The IUPAC name of N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide (CID 7216690) is N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide is Cc1ccc(C)c(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The InChIKey is DNEYPRASBLTIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-13-6-7-14(2)18(10-13)25-20(27)19(26)23-9-8-17-12-28-21(24-17)15-4-3-5-16(22)11-15/h3-7,10-12H,8-9H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide has a molecular weight of 397.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide is sourced from PubChem (CID 7216690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).