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

C21H18ClN5O2S — CID 18564694

IUPACN'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc(Cl)cc4)n3n2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-13-2-4-14(5-3-13)18-25-21-27(26-18)17(12-30-21)10-11-23-19(28)20(29)24-16-8-6-15(22)7-9-16/h2-9,12H,10-11H2,1H3,(H,23,28)(H,24,29)
InChIKeyWRWVWFWUIHECKR-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.72
Rot. Bonds5

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

N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (PubChem CID 18564694) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
PubChem CID18564694
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC NameN'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc(Cl)cc4)n3n2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-13-2-4-14(5-3-13)18-25-21-27(26-18)17(12-30-21)10-11-23-19(28)20(29)24-16-8-6-15(22)7-9-16/h2-9,12H,10-11H2,1H3,(H,23,28)(H,24,29)
InChIKeyWRWVWFWUIHECKR-UHFFFAOYSA-N
XLogP3.72
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-N'-(3-fluorophenyl)oxamide
CID 18564770
N'-(4-chlorophenyl)-N-[2-[2-(3-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 27548697
N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-N'-phenyloxamide
CID 7216247
N'-(2,4-difluorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 18564699
N'-(4-ethylphenyl)-N-[2-[2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 18564808
N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
CID 20911912
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-N'-(4-methylphenyl)oxamide
CID 7216639
N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-4-fluorobenzamide
CID 7216168
N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2-phenylacetamide
CID 7243426
4-chloro-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
CID 7216134
N'-(3-chloro-2-methylphenyl)-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 18564748
N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 18564680

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The IUPAC name of N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (CID 18564694) is N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is Cc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc(Cl)cc4)n3n2)cc1.
What is the InChIKey of N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The InChIKey is WRWVWFWUIHECKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-13-2-4-14(5-3-13)18-25-21-27(26-18)17(12-30-21)10-11-23-19(28)20(29)24-16-8-6-15(22)7-9-16/h2-9,12H,10-11H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide has a molecular weight of 439.93 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is sourced from PubChem (CID 18564694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).