N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide

C22H20FN5O2S — CID 18564727

IUPACN'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)c1
InChIInChI=1S/C22H20FN5O2S/c1-13-9-14(2)11-17(10-13)25-21(30)20(29)24-8-7-18-12-31-22-26-19(27-28(18)22)15-3-5-16(23)6-4-15/h3-6,9-12H,7-8H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyQZQUIZTYFIGUQF-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.51
Rot. Bonds5

About N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide

N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (PubChem CID 18564727) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
PubChem CID18564727
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC NameN'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)c1
InChIInChI=1S/C22H20FN5O2S/c1-13-9-14(2)11-17(10-13)25-21(30)20(29)24-8-7-18-12-31-22-26-19(27-28(18)22)15-3-5-16(23)6-4-15/h3-6,9-12H,7-8H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyQZQUIZTYFIGUQF-UHFFFAOYSA-N
XLogP3.51
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (CID 18564727) is N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is Cc1cc(C)cc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The InChIKey is QZQUIZTYFIGUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13-9-14(2)11-17(10-13)25-21(30)20(29)24-8-7-18-12-31-22-26-19(27-28(18)22)15-3-5-16(23)6-4-15/h3-6,9-12H,7-8H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide has a molecular weight of 437.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is sourced from PubChem (CID 18564727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).