2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C16H16N6O4S — CID 4835070

IUPAC2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)n2N)no1
InChIInChI=1S/C16H16N6O4S/c1-9-6-13(21-26-9)18-14(23)8-27-16-20-19-15(22(16)17)12-7-24-10-4-2-3-5-11(10)25-12/h2-6,12H,7-8,17H2,1H3,(H,18,21,23)
InChIKeyZECLSRDKLGHJIU-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.53
Rot. Bonds5

About 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 4835070) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID4835070
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)n2N)no1
InChIInChI=1S/C16H16N6O4S/c1-9-6-13(21-26-9)18-14(23)8-27-16-20-19-15(22(16)17)12-7-24-10-4-2-3-5-11(10)25-12/h2-6,12H,7-8,17H2,1H3,(H,18,21,23)
InChIKeyZECLSRDKLGHJIU-UHFFFAOYSA-N
XLogP1.53
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 4835070) is 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)n2N)no1.
What is the InChIKey of 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is ZECLSRDKLGHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-9-6-13(21-26-9)18-14(23)8-27-16-20-19-15(22(16)17)12-7-24-10-4-2-3-5-11(10)25-12/h2-6,12H,7-8,17H2,1H3,(H,18,21,23).
What are the key properties of 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 388.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 4835070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).