N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H26N4O4S — CID 1153207

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N4O4S/c1-4-27-21(12-29-18-7-5-6-15(2)16(18)3)25-26-23(27)32-13-22(28)24-11-17-8-9-19-20(10-17)31-14-30-19/h5-10H,4,11-14H2,1-3H3,(H,24,28)
InChIKeyUWOZMFMEJGUMCZ-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.63
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1153207) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1153207
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N4O4S/c1-4-27-21(12-29-18-7-5-6-15(2)16(18)3)25-26-23(27)32-13-22(28)24-11-17-8-9-19-20(10-17)31-14-30-19/h5-10H,4,11-14H2,1-3H3,(H,24,28)
InChIKeyUWOZMFMEJGUMCZ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150280
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21166324
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155099
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166352
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1153210
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166348
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2660048
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136987
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153640
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987610
N-benzyl-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4543388

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1153207) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UWOZMFMEJGUMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-27-21(12-29-18-7-5-6-15(2)16(18)3)25-26-23(27)32-13-22(28)24-11-17-8-9-19-20(10-17)31-14-30-19/h5-10H,4,11-14H2,1-3H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1153207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).