N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide

C21H20N4O3S — CID 651570

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n21
InChIInChI=1S/C21H20N4O3S/c1-21(2)10-13-5-3-4-6-15(13)19-23-24-20(25(19)21)29-11-18(26)22-14-7-8-16-17(9-14)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,22,26)
InChIKeyDCRWPZAGXDKBKY-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.70
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 651570) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
PubChem CID651570
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n21
InChIInChI=1S/C21H20N4O3S/c1-21(2)10-13-5-3-4-6-15(13)19-23-24-20(25(19)21)29-11-18(26)22-14-7-8-16-17(9-14)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,22,26)
InChIKeyDCRWPZAGXDKBKY-UHFFFAOYSA-N
XLogP3.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264532
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2214925
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5175650
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119342
N-Benzo[1,3]dioxol-5-yl-2-(4-benzyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646015
2-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 648473
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 649735
N-Benzo[1,3]dioxol-5-yl-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651696
N-(3,5-Dimethoxy-phenyl)-2-(5,5-dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-acetamide
CID 654953
N-(1,3-benzodioxol-5-yl)-2-{[5-phenyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665192
N-(1,3-benzodioxol-5-yl)-2-{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665367

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (CID 651570) is N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is DCRWPZAGXDKBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-21(2)10-13-5-3-4-6-15(13)19-23-24-20(25(19)21)29-11-18(26)22-14-7-8-16-17(9-14)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 651570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).