N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

C21H18N4O3S2 — CID 1085109

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n23)cc1
InChIInChI=1S/C21H18N4O3S2/c1-13-2-4-14(5-3-13)16-11-29-20-23-24-21(25(16)20)30-12-19(26)22-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,26)
InChIKeyJVSGLYVAQNSUFN-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.27
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (PubChem CID 1085109) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
PubChem CID1085109
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n23)cc1
InChIInChI=1S/C21H18N4O3S2/c1-13-2-4-14(5-3-13)16-11-29-20-23-24-21(25(16)20)30-12-19(26)22-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,26)
InChIKeyJVSGLYVAQNSUFN-UHFFFAOYSA-N
XLogP4.27
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]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 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (CID 1085109) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n23)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JVSGLYVAQNSUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13-2-4-14(5-3-13)16-11-29-20-23-24-21(25(16)20)30-12-19(26)22-15-6-7-17-18(10-15)28-9-8-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1085109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).