N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide

C23H28N4O4S — CID 91329491

IUPACN-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide
SMILESCOc1ccc(C2=NN(Cc3ccc(NC(=O)CCN(C)C)cc3)C(=O)SC2)cc1OC
InChIInChI=1S/C23H28N4O4S/c1-26(2)12-11-22(28)24-18-8-5-16(6-9-18)14-27-23(29)32-15-19(25-27)17-7-10-20(30-3)21(13-17)31-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,24,28)
InChIKeyKNHFKFQTEQGKLN-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.67
Rot. Bonds9

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

N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide (PubChem CID 91329491) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide
PubChem CID91329491
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide
SMILESCOc1ccc(C2=NN(Cc3ccc(NC(=O)CCN(C)C)cc3)C(=O)SC2)cc1OC
InChIInChI=1S/C23H28N4O4S/c1-26(2)12-11-22(28)24-18-8-5-16(6-9-18)14-27-23(29)32-15-19(25-27)17-7-10-20(30-3)21(13-17)31-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,24,28)
InChIKeyKNHFKFQTEQGKLN-UHFFFAOYSA-N
XLogP3.67
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19358046
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-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]propanamide
CID 18623390
N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967
2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide
CID 174461827
N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide
CID 19357911
5-(4-methoxy-3-propan-2-yloxyphenyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]-6H-1,3,4-thiadiazin-2-one
CID 174461778
N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]propanamide
CID 18623336
N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2-methylpropanamide
CID 18623542
N-[4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]butanamide
CID 18623546
piperazin-2-yl N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-N-ethylcarbamate
CID 175240708
N-(4-acetylphenyl)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24589003

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide (CID 91329491) is N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide is COc1ccc(C2=NN(Cc3ccc(NC(=O)CCN(C)C)cc3)C(=O)SC2)cc1OC.
What is the InChIKey of N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide?
The InChIKey is KNHFKFQTEQGKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-26(2)12-11-22(28)24-18-8-5-16(6-9-18)14-27-23(29)32-15-19(25-27)17-7-10-20(30-3)21(13-17)31-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,24,28).
What are the key properties of N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide?
N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide has a molecular weight of 456.57 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 91329491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).