N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H22N6O5S — CID 16880509

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C19H22N6O5S/c1-24-9-13(18(23-24)28-3)17-21-22-19(25(17)6-7-27-2)31-10-16(26)20-12-4-5-14-15(8-12)30-11-29-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,26)
InChIKeyGTSIJSBBOARVBR-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.79
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16880509) has the molecular formula C19H22N6O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16880509
Molecular FormulaC19H22N6O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C19H22N6O5S/c1-24-9-13(18(23-24)28-3)17-21-22-19(25(17)6-7-27-2)31-10-16(26)20-12-4-5-14-15(8-12)30-11-29-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,26)
InChIKeyGTSIJSBBOARVBR-UHFFFAOYSA-N
XLogP1.79
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880508
N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880497
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880390
N-(3-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880389
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121091930
ethyl 4-[[2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16880386
2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 16880226
N-(3-chlorophenyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880316
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2038811
4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
CID 16880466
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127734
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 9362838

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16880509) is N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cn(C)nc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GTSIJSBBOARVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5S/c1-24-9-13(18(23-24)28-3)17-21-22-19(25(17)6-7-27-2)31-10-16(26)20-12-4-5-14-15(8-12)30-11-29-14/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.49 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16880509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).