N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C17H14N4O4S — CID 7256649

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2ccccc2n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O4S/c22-15(18-8-11-4-5-12-13(7-11)25-10-24-12)9-26-16-19-14-3-1-2-6-21(14)17(23)20-16/h1-7H,8-10H2,(H,18,22)
InChIKeyDHDXUPNLAAFEBY-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.23
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7256649) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7256649
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2ccccc2n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O4S/c22-15(18-8-11-4-5-12-13(7-11)25-10-24-12)9-26-16-19-14-3-1-2-6-21(14)17(23)20-16/h1-7H,8-10H2,(H,18,22)
InChIKeyDHDXUPNLAAFEBY-UHFFFAOYSA-N
XLogP1.23
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
N-(1,3-benzodioxol-5-ylmethyl)-2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 663493
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 3237790
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259030
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7260700
benzyl N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxopyrimidin-4-yl]carbamate
CID 44144242
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-acetamide
CID 135450646
N-(benzo[d][1,3]dioxol-5-ylmethyl)-7-hydroxy-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 135853313
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2360312
2-((1,3-Benzodioxol-5-ylmethyl)amino)-9-methyl-3-((Z)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl)-4H-pyrido(1,2-A)pyrimidin-4-one
CID 1991520
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2562173

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7256649) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is DHDXUPNLAAFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c22-15(18-8-11-4-5-12-13(7-11)25-10-24-12)9-26-16-19-14-3-1-2-6-21(14)17(23)20-16/h1-7H,8-10H2,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 370.39 g/mol, XLogP of 1.23, 5 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-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7256649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).