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

C21H22N4O4S — CID 652351

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O4S/c1-2-25-19(13-29-16-6-4-3-5-7-16)23-24-21(25)30-14-20(26)22-15-8-9-17-18(12-15)28-11-10-27-17/h3-9,12H,2,10-11,13-14H2,1H3,(H,22,26)
InChIKeyOIBGMNSIWIULCN-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.38
Rot. Bonds8

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 652351) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID652351
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O4S/c1-2-25-19(13-29-16-6-4-3-5-7-16)23-24-21(25)30-14-20(26)22-15-8-9-17-18(12-15)28-11-10-27-17/h3-9,12H,2,10-11,13-14H2,1H3,(H,22,26)
InChIKeyOIBGMNSIWIULCN-UHFFFAOYSA-N
XLogP3.38
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.38
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-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 652351) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OIBGMNSIWIULCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-2-25-19(13-29-16-6-4-3-5-7-16)23-24-21(25)30-14-20(26)22-15-8-9-17-18(12-15)28-11-10-27-17/h3-9,12H,2,10-11,13-14H2,1H3,(H,22,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 3.38, 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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 652351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).