2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

C20H17N3O4S — CID 53305542

IUPAC2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-12-2-6-14(7-3-12)21-17(24)11-27-15-8-4-13(5-9-15)10-16-18(25)22-20(28)23-19(16)26/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25,26,28)
InChIKeyLUZQVBLLMRGYNX-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.93
Rot. Bonds5

About 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 53305542) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID53305542
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C20H17N3O4S/c1-12-2-6-14(7-3-12)21-17(24)11-27-15-8-4-13(5-9-15)10-16-18(25)22-20(28)23-19(16)26/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25,26,28)
InChIKeyLUZQVBLLMRGYNX-UHFFFAOYSA-N
XLogP1.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2911575
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 1209403
2-[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2917740
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126234185
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4236727
2-[4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 19630520
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126279089
2-methoxy-N-[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 35333453
2-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methylphenyl)acetamide
CID 71095079
2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 137079515
2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126231636

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 53305542) is 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1.
What is the InChIKey of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is LUZQVBLLMRGYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-12-2-6-14(7-3-12)21-17(24)11-27-15-8-4-13(5-9-15)10-16-18(25)22-20(28)23-19(16)26/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25,26,28).
What are the key properties of 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 395.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 53305542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).