2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C22H24N4O5S — CID 128963000

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2n[nH]c(C3COc4ccccc4O3)n2)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-28-15-8-7-14(11-18(15)29-2)9-10-23-20(27)13-32-22-24-21(25-26-22)19-12-30-16-5-3-4-6-17(16)31-19/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyWEPLJGGEKMKMIW-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.79
Rot. Bonds9

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 128963000) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID128963000
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2n[nH]c(C3COc4ccccc4O3)n2)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-28-15-8-7-14(11-18(15)29-2)9-10-23-20(27)13-32-22-24-21(25-26-22)19-12-30-16-5-3-4-6-17(16)31-19/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyWEPLJGGEKMKMIW-UHFFFAOYSA-N
XLogP2.79
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 128963000) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2n[nH]c(C3COc4ccccc4O3)n2)cc1OC.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is WEPLJGGEKMKMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-28-15-8-7-14(11-18(15)29-2)9-10-23-20(27)13-32-22-24-21(25-26-22)19-12-30-16-5-3-4-6-17(16)31-19/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 456.52 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 128963000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).