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

C23H26N4O4S — CID 1139018

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2CC)cc1
InChIInChI=1S/C23H26N4O4S/c1-3-16-5-8-18(9-6-16)31-14-21-25-26-23(27(21)4-2)32-15-22(28)24-17-7-10-19-20(13-17)30-12-11-29-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,28)
InChIKeyXLCWWYFIFPXBPA-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.94
Rot. Bonds9

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1139018) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)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-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1139018
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2CC)cc1
InChIInChI=1S/C23H26N4O4S/c1-3-16-5-8-18(9-6-16)31-14-21-25-26-23(27(21)4-2)32-15-22(28)24-17-7-10-19-20(13-17)30-12-11-29-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,28)
InChIKeyXLCWWYFIFPXBPA-UHFFFAOYSA-N
XLogP3.94
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632194
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3592998
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19632207
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 17262550
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2042069
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136516
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633680
N-(4-butylphenyl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946572
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19632202
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2029822

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)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-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1139018) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)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-ethylphenoxy)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-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2CC)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XLCWWYFIFPXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-16-5-8-18(9-6-16)31-14-21-25-26-23(27(21)4-2)32-15-22(28)24-17-7-10-19-20(13-17)30-12-11-29-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,24,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.94, 9 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-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1139018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).