N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide

C21H19N3O3S — CID 7205987

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1ccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-2-4-15(5-3-14)17-7-9-21(24-23-17)28-13-20(25)22-16-6-8-18-19(12-16)27-11-10-26-18/h2-9,12H,10-11,13H2,1H3,(H,22,25)
InChIKeyQVTGEHVTYPZGDS-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.95
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 7205987) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID7205987
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1ccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-2-4-15(5-3-14)17-7-9-21(24-23-17)28-13-20(25)22-16-6-8-18-19(12-16)27-11-10-26-18/h2-9,12H,10-11,13H2,1H3,(H,22,25)
InChIKeyQVTGEHVTYPZGDS-UHFFFAOYSA-N
XLogP3.95
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide (CID 7205987) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide is Cc1ccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCCO4)nn2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is QVTGEHVTYPZGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-2-4-15(5-3-14)17-7-9-21(24-23-17)28-13-20(25)22-16-6-8-18-19(12-16)27-11-10-26-18/h2-9,12H,10-11,13H2,1H3,(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 393.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 7205987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).