N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C20H22N4O4S — CID 7259030

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1OC
InChIInChI=1S/C20H22N4O4S/c1-13-4-7-17-22-19(23-20(26)24(17)11-13)29-12-18(25)21-9-8-14-5-6-15(27-2)16(10-14)28-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,25)
InChIKeyRRJABSJQBMRUQC-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.87
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259030) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259030
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1OC
InChIInChI=1S/C20H22N4O4S/c1-13-4-7-17-22-19(23-20(26)24(17)11-13)29-12-18(25)21-9-8-14-5-6-15(27-2)16(10-14)28-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,25)
InChIKeyRRJABSJQBMRUQC-UHFFFAOYSA-N
XLogP1.87
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isobutyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650634
2-(2-Amino-6-hydroxy-pyrimidin-4-ylsulfanyl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide
CID 651881
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073906
N~3~-cyclopentyl-1-(3,4-dimethoxyphenethyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 3508303
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4612092
N-(3,4-dimethoxyphenethyl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 16010497
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135454519
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458505
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-oxo-2-propylimino-1,3-thiazolidin-5-yl)acetamide
CID 135499006
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-hydroxy-5-isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 1073930
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256649
N-(1,3-benzodioxol-5-ylmethyl)-2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7259325

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259030) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is RRJABSJQBMRUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-4-7-17-22-19(23-20(26)24(17)11-13)29-12-18(25)21-9-8-14-5-6-15(27-2)16(10-14)28-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 414.49 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).