N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C18H16N4O4S — CID 7258994

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(=O)n2c1
InChIInChI=1S/C18H16N4O4S/c1-11-2-5-15-20-17(21-18(24)22(15)9-11)27-10-16(23)19-12-3-4-13-14(8-12)26-7-6-25-13/h2-5,8-9H,6-7,10H2,1H3,(H,19,23)
InChIKeyCWTJYBCCZIKMCB-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.90
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7258994) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7258994
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(=O)n2c1
InChIInChI=1S/C18H16N4O4S/c1-11-2-5-15-20-17(21-18(24)22(15)9-11)27-10-16(23)19-12-3-4-13-14(8-12)26-7-6-25-13/h2-5,8-9H,6-7,10H2,1H3,(H,19,23)
InChIKeyCWTJYBCCZIKMCB-UHFFFAOYSA-N
XLogP1.90
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860074
2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2813960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135460604
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4130088
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155329
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((3-ethyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3239791
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3240264
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 3241382
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((3-(2-methoxyethyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3604857
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4047057
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256633
N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259159

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7258994) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(=O)n2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is CWTJYBCCZIKMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-11-2-5-15-20-17(21-18(24)22(15)9-11)27-10-16(23)19-12-3-4-13-14(8-12)26-7-6-25-13/h2-5,8-9H,6-7,10H2,1H3,(H,19,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 384.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7258994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).