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

C21H16FN5O4S — CID 20965935

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESO=C(NCCc1csc2nc(-c3ccccc3F)nn12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN5O4S/c22-15-4-2-1-3-14(15)18-25-21-27(26-18)13(10-32-21)7-8-23-19(28)20(29)24-12-5-6-16-17(9-12)31-11-30-16/h1-6,9-10H,7-8,11H2,(H,23,28)(H,24,29)
InChIKeyRGVCOPHHBGRBGY-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.62
Rot. Bonds5

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

N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (PubChem CID 20965935) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
PubChem CID20965935
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESO=C(NCCc1csc2nc(-c3ccccc3F)nn12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN5O4S/c22-15-4-2-1-3-14(15)18-25-21-27(26-18)13(10-32-21)7-8-23-19(28)20(29)24-12-5-6-16-17(9-12)31-11-30-16/h1-6,9-10H,7-8,11H2,(H,23,28)(H,24,29)
InChIKeyRGVCOPHHBGRBGY-UHFFFAOYSA-N
XLogP2.62
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 7216193
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2-methoxyacetamide
CID 7531010
N'-(3-acetamidophenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 44826646
N'-(3-chlorophenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 20965892
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 7530978
N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-N'-phenyloxamide
CID 7216247
N'-(3-chloro-4-fluorophenyl)-N-[2-(2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl]oxamide
CID 44826644
5-bromo-2-chloro-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
CID 44976706
2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]acetic acid
CID 98020595
N'-(4-chlorophenyl)-N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 18564694
2-fluoro-N-[2-[2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
CID 7216157
N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 20965821

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (CID 20965935) is N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is O=C(NCCc1csc2nc(-c3ccccc3F)nn12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The InChIKey is RGVCOPHHBGRBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c22-15-4-2-1-3-14(15)18-25-21-27(26-18)13(10-32-21)7-8-23-19(28)20(29)24-12-5-6-16-17(9-12)31-11-30-16/h1-6,9-10H,7-8,11H2,(H,23,28)(H,24,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide has a molecular weight of 453.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is sourced from PubChem (CID 20965935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).