N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O4S — CID 650082

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CC(C)C
InChIInChI=1S/C21H24N4O4S/c1-13(2)10-25-20(16-6-7-27-14(16)3)23-24-21(25)30-11-19(26)22-9-15-4-5-17-18(8-15)29-12-28-17/h4-8,13H,9-12H2,1-3H3,(H,22,26)
InChIKeyPKRCYLLWELFKCD-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.64
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650082) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650082
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CC(C)C
InChIInChI=1S/C21H24N4O4S/c1-13(2)10-25-20(16-6-7-27-14(16)3)23-24-21(25)30-11-19(26)22-9-15-4-5-17-18(8-15)29-12-28-17/h4-8,13H,9-12H2,1-3H3,(H,22,26)
InChIKeyPKRCYLLWELFKCD-UHFFFAOYSA-N
XLogP3.64
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1071851
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 644930
2-[4-Benzyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenethyl-acetamide
CID 645641
N-Benzo[1,3]dioxol-5-yl-2-[5-(2-methyl-furan-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647788
N-tert-Butyl-2-[5-(2-methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650245
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1300204
2-(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 1428962
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451366
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2080927

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650082) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CC(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PKRCYLLWELFKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13(2)10-25-20(16-6-7-27-14(16)3)23-24-21(25)30-11-19(26)22-9-15-4-5-17-18(8-15)29-12-28-17/h4-8,13H,9-12H2,1-3H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 3.64, 8 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-methylfuran-3-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).