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

C21H24N4O3S — CID 78458098

IUPACN-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSC2NNC(Cc3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C21H24N4O3S/c1-13-3-5-15(6-4-13)11-18-20(28)23-21(25-24-18)29-12-19(27)22-17-9-7-16(8-10-17)14(2)26/h3-10,18,21,24-25H,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyDVEKSKIOESOBRC-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.99
Rot. Bonds7

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

N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide (PubChem CID 78458098) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide
PubChem CID78458098
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSC2NNC(Cc3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C21H24N4O3S/c1-13-3-5-15(6-4-13)11-18-20(28)23-21(25-24-18)29-12-19(27)22-17-9-7-16(8-10-17)14(2)26/h3-10,18,21,24-25H,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyDVEKSKIOESOBRC-UHFFFAOYSA-N
XLogP1.99
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 73452185
3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
CID 73263549
2-[[5-cyano-4-(furan-2-yl)-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 78217807
N-(2,5-dimethylphenyl)-2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78228822
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
CID 73329711
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78458136
N-(4-acetylphenyl)-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
CID 1154238
N-(4-acetylphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 8712800
2-[(2S)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 718022

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide (CID 78458098) is N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSC2NNC(Cc3ccc(C)cc3)C(=O)N2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide?
The InChIKey is DVEKSKIOESOBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-3-5-15(6-4-13)11-18-20(28)23-21(25-24-18)29-12-19(27)22-17-9-7-16(8-10-17)14(2)26/h3-10,18,21,24-25H,11-12H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 78458098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).