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

C21H17F2N5O2S — CID 18564745

IUPACN'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1F
InChIInChI=1S/C21H17F2N5O2S/c1-12-2-7-15(10-17(12)23)25-20(30)19(29)24-9-8-16-11-31-21-26-18(27-28(16)21)13-3-5-14(22)6-4-13/h2-7,10-11H,8-9H2,1H3,(H,24,29)(H,25,30)
InChIKeyHNKUIJJXJJHUHH-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.34
Rot. Bonds5

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

N'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (PubChem CID 18564745) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is N'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
PubChem CID18564745
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC NameN'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1F
InChIInChI=1S/C21H17F2N5O2S/c1-12-2-7-15(10-17(12)23)25-20(30)19(29)24-9-8-16-11-31-21-26-18(27-28(16)21)13-3-5-14(22)6-4-13/h2-7,10-11H,8-9H2,1H3,(H,24,29)(H,25,30)
InChIKeyHNKUIJJXJJHUHH-UHFFFAOYSA-N
XLogP3.34
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.34
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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (CID 18564745) is N'-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is Cc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1F.
What is the InChIKey of N'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The InChIKey is HNKUIJJXJJHUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c1-12-2-7-15(10-17(12)23)25-20(30)19(29)24-9-8-16-11-31-21-26-18(27-28(16)21)13-3-5-14(22)6-4-13/h2-7,10-11H,8-9H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
N'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide has a molecular weight of 441.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-4-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is sourced from PubChem (CID 18564745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).