N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C18H16N4O4S — CID 7259325

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1cccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C18H16N4O4S/c1-11-3-2-6-22-16(11)20-17(21-18(22)24)27-9-15(23)19-8-12-4-5-13-14(7-12)26-10-25-13/h2-7H,8-10H2,1H3,(H,19,23)
InChIKeyMMHPTLDSLKYENS-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.54
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259325) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259325
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1cccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C18H16N4O4S/c1-11-3-2-6-22-16(11)20-17(21-18(22)24)27-9-15(23)19-8-12-4-5-13-14(7-12)26-10-25-13/h2-7H,8-10H2,1H3,(H,19,23)
InChIKeyMMHPTLDSLKYENS-UHFFFAOYSA-N
XLogP1.54
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259325) is N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-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-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is Cc1cccn2c(=O)nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is MMHPTLDSLKYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-11-3-2-6-22-16(11)20-17(21-18(22)24)27-9-15(23)19-8-12-4-5-13-14(7-12)26-10-25-13/h2-7H,8-10H2,1H3,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 384.42 g/mol, XLogP of 1.54, 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-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).