N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide

C21H23N3O4S — CID 19358046

IUPACN-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
SMILESCOc1ccc(C2=NN(CCc3ccc(NC(C)=O)cc3)C(=O)SC2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14(25)22-17-7-4-15(5-8-17)10-11-24-21(26)29-13-18(23-24)16-6-9-19(27-2)20(12-16)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyPYZYAURWIGOZEB-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.78
Rot. Bonds7

About N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide

N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide (PubChem CID 19358046) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
PubChem CID19358046
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
SMILESCOc1ccc(C2=NN(CCc3ccc(NC(C)=O)cc3)C(=O)SC2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14(25)22-17-7-4-15(5-8-17)10-11-24-21(26)29-13-18(23-24)16-6-9-19(27-2)20(12-16)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyPYZYAURWIGOZEB-UHFFFAOYSA-N
XLogP3.78
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19357917
N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide
CID 91329491
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]propanamide
CID 18623390
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 54176992
N-[4-[2-[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,2-dimethylpropanamide
CID 18623581
N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967
N-[4-[2-[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]-2,2,2-trifluoroacetamide
CID 18623361
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 3755052
2-piperazin-1-ylethyl N-[4-[[5-(3-cyclopentyl-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 142672107
N-[4-[2-[6-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]ethyl]phenyl]-1H-pyrazole-5-carboxamide
CID 141065667
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]acetamide
CID 112984068
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135840296

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide (CID 19358046) is N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide is COc1ccc(C2=NN(CCc3ccc(NC(C)=O)cc3)C(=O)SC2)cc1OC.
What is the InChIKey of N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
The InChIKey is PYZYAURWIGOZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(25)22-17-7-4-15(5-8-17)10-11-24-21(26)29-13-18(23-24)16-6-9-19(27-2)20(12-16)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 19358046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).