N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24N4O4S — CID 645084

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N4O4S/c1-3-26-20(13-30-17-7-4-15(2)5-8-17)24-25-22(26)31-14-21(27)23-16-6-9-18-19(12-16)29-11-10-28-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyAXDAXWMTUGIFQI-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.69
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645084) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645084
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N4O4S/c1-3-26-20(13-30-17-7-4-15(2)5-8-17)24-25-22(26)31-14-21(27)23-16-6-9-18-19(12-16)29-11-10-28-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyAXDAXWMTUGIFQI-UHFFFAOYSA-N
XLogP3.69
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645084) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AXDAXWMTUGIFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-3-26-20(13-30-17-7-4-15(2)5-8-17)24-25-22(26)31-14-21(27)23-16-6-9-18-19(12-16)29-11-10-28-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 3.69, 8 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-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).