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

C22H22FN3O2S — CID 7216542

IUPACN'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)c1C
InChIInChI=1S/C22H22FN3O2S/c1-13-6-4-9-18(14(13)2)26-21(28)20(27)24-11-10-19-15(3)25-22(29-19)16-7-5-8-17(23)12-16/h4-9,12H,10-11H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyGKWJYODTQHXQJA-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.17
Rot. Bonds5

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

N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide (PubChem CID 7216542) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
PubChem CID7216542
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)c1C
InChIInChI=1S/C22H22FN3O2S/c1-13-6-4-9-18(14(13)2)26-21(28)20(27)24-11-10-19-15(3)25-22(29-19)16-7-5-8-17(23)12-16/h4-9,12H,10-11H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyGKWJYODTQHXQJA-UHFFFAOYSA-N
XLogP4.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.17
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'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The IUPAC name of N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide (CID 7216542) is N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The canonical SMILES for N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide is Cc1cccc(NC(=O)C(=O)NCCc2sc(-c3cccc(F)c3)nc2C)c1C.
What is the InChIKey of N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The InChIKey is GKWJYODTQHXQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13-6-4-9-18(14(13)2)26-21(28)20(27)24-11-10-19-15(3)25-22(29-19)16-7-5-8-17(23)12-16/h4-9,12H,10-11H2,1-3H3,(H,24,27)(H,26,28).
What are the key properties of N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide has a molecular weight of 411.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylphenyl)-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide is sourced from PubChem (CID 7216542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).