N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide

C26H26N4O3S — CID 135840296

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
SMILESCOc1ccc(CC/N=C2/NN=C(c3ccc(NC(=O)c4ccccc4)cc3)CS2)cc1OC
InChIInChI=1S/C26H26N4O3S/c1-32-23-13-8-18(16-24(23)33-2)14-15-27-26-30-29-22(17-34-26)19-9-11-21(12-10-19)28-25(31)20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyJLXPCIQGURZKRZ-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.60
Rot. Bonds8

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide (PubChem CID 135840296) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
PubChem CID135840296
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
SMILESCOc1ccc(CC/N=C2/NN=C(c3ccc(NC(=O)c4ccccc4)cc3)CS2)cc1OC
InChIInChI=1S/C26H26N4O3S/c1-32-23-13-8-18(16-24(23)33-2)14-15-27-26-30-29-22(17-34-26)19-9-11-21(12-10-19)28-25(31)20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyJLXPCIQGURZKRZ-UHFFFAOYSA-N
XLogP4.60
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19358046
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135954985
N-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135454497
6-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-4,4-dimethyl-N-phenylcyclohexene-1-carboxamide
CID 135402306
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
[2-(4-benzamidophenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 30688450
4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135774929
1-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-methylcarbonimidoyl]-3-phenylurea
CID 129259360
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
N-[6-(3,4-dimethoxyanilino)pyridazin-3-yl]benzamide
CID 113048865

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide (CID 135840296) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide is COc1ccc(CC/N=C2/NN=C(c3ccc(NC(=O)c4ccccc4)cc3)CS2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide?
The InChIKey is JLXPCIQGURZKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-32-23-13-8-18(16-24(23)33-2)14-15-27-26-30-29-22(17-34-26)19-9-11-21(12-10-19)28-25(31)20-6-4-3-5-7-20/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide has a molecular weight of 474.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide is sourced from PubChem (CID 135840296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).