2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

C17H14N6O5S — CID 30605757

IUPAC2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1N=N[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21)Nc1nccs1
InChIInChI=1S/C17H14N6O5S/c24-12(19-17-18-3-6-29-17)8-22-14-13(20-21-22)15(25)23(16(14)26)9-1-2-10-11(7-9)28-5-4-27-10/h1-3,6-7,13-14H,4-5,8H2,(H,18,19,24)/t13-,14-/m1/s1
InChIKeyHFJFKFHPPYEMAV-ZIAGYGMSSA-N
MW414.40 g/mol
LogP0.85
Rot. Bonds4

About 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 30605757) has the molecular formula C17H14N6O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID30605757
Molecular FormulaC17H14N6O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1N=N[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21)Nc1nccs1
InChIInChI=1S/C17H14N6O5S/c24-12(19-17-18-3-6-29-17)8-22-14-13(20-21-22)15(25)23(16(14)26)9-1-2-10-11(7-9)28-5-4-27-10/h1-3,6-7,13-14H,4-5,8H2,(H,18,19,24)/t13-,14-/m1/s1
InChIKeyHFJFKFHPPYEMAV-ZIAGYGMSSA-N
XLogP0.85
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 41171266
2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 98196986
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23907193
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852357
2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
CID 51390794
2-[(3aS,6aR)-5-(3-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 27866227
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198
2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7385869
2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7246237
2-[(3aR,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 98207826
2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 98203872
2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 41196505

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 30605757) is 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CN1N=N[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21)Nc1nccs1.
What is the InChIKey of 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is HFJFKFHPPYEMAV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H14N6O5S/c24-12(19-17-18-3-6-29-17)8-22-14-13(20-21-22)15(25)23(16(14)26)9-1-2-10-11(7-9)28-5-4-27-10/h1-3,6-7,13-14H,4-5,8H2,(H,18,19,24)/t13-,14-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 414.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 30605757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).