3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide

C21H15N5O3S — CID 108751815

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C21H15N5O3S/c27-17(10-11-25-18(28)14-8-4-5-9-15(14)19(25)29)22-20-23-21-26(24-20)16(12-30-21)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,24,27)
InChIKeyYZIAPSCLDGPKCB-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.08
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide

3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide (PubChem CID 108751815) has the molecular formula C21H15N5O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
PubChem CID108751815
Molecular FormulaC21H15N5O3S
Molecular Weight417.45 g/mol
Exact Mass417.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2scc(-c3ccccc3)n2n1
InChIInChI=1S/C21H15N5O3S/c27-17(10-11-25-18(28)14-8-4-5-9-15(14)19(25)29)22-20-23-21-26(24-20)16(12-30-21)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,24,27)
InChIKeyYZIAPSCLDGPKCB-UHFFFAOYSA-N
XLogP3.08
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide
CID 108727927
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 108728877
2-(3-methoxypropyl)-1,3-dioxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)isoindole-5-carboxamide
CID 108751805
4-(4-chlorophenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
CID 108727919
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-phenoxypropanamide
CID 108729048
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108729091
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-phenoxybutanamide
CID 108752294
4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
CID 108727904
3-chloro-2,2-dimethyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide
CID 108751761
N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-oxo-4-phenylbutanamide
CID 108807375
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-phenoxyacetamide
CID 108728432

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide (CID 108751815) is 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2scc(-c3ccccc3)n2n1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide?
The InChIKey is YZIAPSCLDGPKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S/c27-17(10-11-25-18(28)14-8-4-5-9-15(14)19(25)29)22-20-23-21-26(24-20)16(12-30-21)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,24,27).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide has a molecular weight of 417.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)propanamide is sourced from PubChem (CID 108751815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).