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

C19H22N4O3S — CID 78458113

IUPAC2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C19H22N4O3S/c1-26-15-9-7-14(8-10-15)20-17(24)12-27-19-21-18(25)16(22-23-19)11-13-5-3-2-4-6-13/h2-10,16,19,22-23H,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyRYFDDWRMVLZCQE-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.49
Rot. Bonds7

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

2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 78458113) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID78458113
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C19H22N4O3S/c1-26-15-9-7-14(8-10-15)20-17(24)12-27-19-21-18(25)16(22-23-19)11-13-5-3-2-4-6-13/h2-10,16,19,22-23H,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyRYFDDWRMVLZCQE-UHFFFAOYSA-N
XLogP1.49
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 73452185
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 73452200
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
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
6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one
CID 73263536
2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2598211
2-(4-benzyl-3-oxopiperazin-2-yl)-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 110283203
3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
CID 73263549
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 74526197

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 78458113) is 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2NNC(Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is RYFDDWRMVLZCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-26-15-9-7-14(8-10-15)20-17(24)12-27-19-21-18(25)16(22-23-19)11-13-5-3-2-4-6-13/h2-10,16,19,22-23H,11-12H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 386.48 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 78458113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).