N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C17H14N4O4S — CID 7259159

IUPACN-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C17H14N4O4S/c1-10-4-5-21-14(6-10)19-16(20-17(21)23)26-8-15(22)18-11-2-3-12-13(7-11)25-9-24-12/h2-7H,8-9H2,1H3,(H,18,22)
InChIKeyZMMYGIVMXJTMLT-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.86
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259159) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259159
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C17H14N4O4S/c1-10-4-5-21-14(6-10)19-16(20-17(21)23)26-8-15(22)18-11-2-3-12-13(7-11)25-9-24-12/h2-7H,8-9H2,1H3,(H,18,22)
InChIKeyZMMYGIVMXJTMLT-UHFFFAOYSA-N
XLogP1.86
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2049754
2-((4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
CID 7196788
(2Z)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2882683
(2Z)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998018
(2Z)-2-(1,3-benzodioxol-5-ylimino)-N-(4-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2998276
(2Z)-2-(1,3-benzodioxol-5-ylimino)-N-(2-fluorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139998
(E)-N-(benzo[d][1,3]dioxol-5-yl)-2-(3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-yl)acetamide
CID 3157888
N-(1,3-benzodioxol-5-yl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3241234
N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide
CID 3243779
N-(1,3-benzodioxol-5-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4547438
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-(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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259159) is N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is Cc1ccn2c(=O)nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is ZMMYGIVMXJTMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-10-4-5-21-14(6-10)19-16(20-17(21)23)26-8-15(22)18-11-2-3-12-13(7-11)25-9-24-12/h2-7H,8-9H2,1H3,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 370.39 g/mol, XLogP of 1.86, 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-yl)-2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).