2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide

C21H22N4O2S — CID 73220456

IUPAC2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSC2NC(=O)C(C#N)C(c3ccccc3)N2)c1
InChIInChI=1S/C21H22N4O2S/c1-13-8-9-14(2)17(10-13)23-18(26)12-28-21-24-19(15-6-4-3-5-7-15)16(11-22)20(27)25-21/h3-10,16,19,21,24H,12H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyTVDYCMZFCXTOQA-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.86
Rot. Bonds5

About 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide

2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 73220456) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID73220456
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSC2NC(=O)C(C#N)C(c3ccccc3)N2)c1
InChIInChI=1S/C21H22N4O2S/c1-13-8-9-14(2)17(10-13)23-18(26)12-28-21-24-19(15-6-4-3-5-7-15)16(11-22)20(27)25-21/h3-10,16,19,21,24H,12H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyTVDYCMZFCXTOQA-UHFFFAOYSA-N
XLogP2.86
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78228822
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 84932483
2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate
CID 73328086
2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 73220461
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 73340992
2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
CID 73340986
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 28559711
methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338658
N-(2,5-dimethylphenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 39922186
N-(2,5-dimethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 78991426
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 108997079

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide (CID 73220456) is 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CSC2NC(=O)C(C#N)C(c3ccccc3)N2)c1.
What is the InChIKey of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is TVDYCMZFCXTOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-8-9-14(2)17(10-13)23-18(26)12-28-21-24-19(15-6-4-3-5-7-15)16(11-22)20(27)25-21/h3-10,16,19,21,24H,12H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide?
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 394.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 73220456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).