2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H26N4O4S — CID 73452185

IUPAC2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(CC2NNC(SCC(=O)Nc3ccc(OC)cc3)NC2=O)cc1
InChIInChI=1S/C21H26N4O4S/c1-3-29-17-8-4-14(5-9-17)12-18-20(27)23-21(25-24-18)30-13-19(26)22-15-6-10-16(28-2)11-7-15/h4-11,18,21,24-25H,3,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyOFSAAJRLPPSLDA-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.88
Rot. Bonds9

About 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 73452185) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID73452185
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCOc1ccc(CC2NNC(SCC(=O)Nc3ccc(OC)cc3)NC2=O)cc1
InChIInChI=1S/C21H26N4O4S/c1-3-29-17-8-4-14(5-9-17)12-18-20(27)23-21(25-24-18)30-13-19(26)22-15-6-10-16(28-2)11-7-15/h4-11,18,21,24-25H,3,12-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyOFSAAJRLPPSLDA-UHFFFAOYSA-N
XLogP1.88
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 73452200
N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide
CID 78458098
N-(4-methoxyphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78305586
N'-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947088
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
N-(4-ethylphenyl)-2-[2-(4-methoxyphenoxy)ethylamino]acetamide
CID 109005223
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069
N-(4-ethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 9259318
N-(4-methoxyphenyl)-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 99871007
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
N-(4-ethoxyphenyl)-2-[(4R)-1-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 28701853

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 73452185) is 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is CCOc1ccc(CC2NNC(SCC(=O)Nc3ccc(OC)cc3)NC2=O)cc1.
What is the InChIKey of 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is OFSAAJRLPPSLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-3-29-17-8-4-14(5-9-17)12-18-20(27)23-21(25-24-18)30-13-19(26)22-15-6-10-16(28-2)11-7-15/h4-11,18,21,24-25H,3,12-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 430.53 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 73452185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).