1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H24N4O3S — CID 2521594

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3S/c28-19(17-9-10-20-21(13-17)30-16-29-20)15-31-23-25-24-22(14-26-11-5-2-6-12-26)27(23)18-7-3-1-4-8-18/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2
InChIKeyQVTUOEOMPXNJIW-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.96
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2521594) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2521594
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N4O3S/c28-19(17-9-10-20-21(13-17)30-16-29-20)15-31-23-25-24-22(14-26-11-5-2-6-12-26)27(23)18-7-3-1-4-8-18/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2
InChIKeyQVTUOEOMPXNJIW-UHFFFAOYSA-N
XLogP3.96
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-chlorophenyl)ethanone
CID 2131503
1-(1,3-benzodioxol-5-yl)-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2218927
2-[[4-(4-Fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2443301
1-(1,3-Benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4826038
1-(1,3-Benzodioxol-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4783075
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 1303328
N-{[4-ethyl-5-({2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzodioxole-5-carboxamide
CID 1306818
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 5183136
1-(4-methoxyphenyl)-2-{[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1300697
1-(3,4-Dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2462869
2-[[4-(4-Chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2554570

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2521594) is 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QVTUOEOMPXNJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-19(17-9-10-20-21(13-17)30-16-29-20)15-31-23-25-24-22(14-26-11-5-2-6-12-26)27(23)18-7-3-1-4-8-18/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2521594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).