N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide

C18H15N5O5S — CID 56804366

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide
SMILESO=C(CN1C=NC2=NS(=O)(=O)c3ccccc3N21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N5O5S/c24-17(19-8-12-5-6-14-15(7-12)28-11-27-14)9-22-10-20-18-21-29(25,26)16-4-2-1-3-13(16)23(18)22/h1-7,10H,8-9,11H2,(H,19,24)
InChIKeyYVJZKVJRRVXCFT-UHFFFAOYSA-N
MW413.42 g/mol
LogP0.86
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide (PubChem CID 56804366) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide
PubChem CID56804366
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide
SMILESO=C(CN1C=NC2=NS(=O)(=O)c3ccccc3N21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N5O5S/c24-17(19-8-12-5-6-14-15(7-12)28-11-27-14)9-22-10-20-18-21-29(25,26)16-4-2-1-3-13(16)23(18)22/h1-7,10H,8-9,11H2,(H,19,24)
InChIKeyYVJZKVJRRVXCFT-UHFFFAOYSA-N
XLogP0.86
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 9036097
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833443
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 17426273
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
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CID 71821970
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethylindol-3-yl)sulfanylacetamide
CID 5070966
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide (CID 56804366) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide is O=C(CN1C=NC2=NS(=O)(=O)c3ccccc3N21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide?
The InChIKey is YVJZKVJRRVXCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S/c24-17(19-8-12-5-6-14-15(7-12)28-11-27-14)9-22-10-20-18-21-29(25,26)16-4-2-1-3-13(16)23(18)22/h1-7,10H,8-9,11H2,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide has a molecular weight of 413.42 g/mol, XLogP of 0.86, 4 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-(5,5-dioxo-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-1-yl)acetamide is sourced from PubChem (CID 56804366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).