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

C23H27N3O4S — CID 19357917

IUPACN-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
SMILESCCC1SC(=O)N(CCc2ccc(NC(C)=O)cc2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27N3O4S/c1-5-21-22(17-8-11-19(29-3)20(14-17)30-4)25-26(23(28)31-21)13-12-16-6-9-18(10-7-16)24-15(2)27/h6-11,14,21H,5,12-13H2,1-4H3,(H,24,27)
InChIKeyGCGGXLJUKSVJEF-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.56
Rot. Bonds8

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

N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide (PubChem CID 19357917) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
PubChem CID19357917
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
SMILESCCC1SC(=O)N(CCc2ccc(NC(C)=O)cc2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27N3O4S/c1-5-21-22(17-8-11-19(29-3)20(14-17)30-4)25-26(23(28)31-21)13-12-16-6-9-18(10-7-16)24-15(2)27/h6-11,14,21H,5,12-13H2,1-4H3,(H,24,27)
InChIKeyGCGGXLJUKSVJEF-UHFFFAOYSA-N
XLogP4.56
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.56
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-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357893
N-[4-[2-[5-(3,4-dimethoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19358046
4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
CID 19358156
N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
CID 19357984
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-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
CID 54017873
ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 19358141
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-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide
CID 19357911
6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide
CID 54507442
N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
CID 19358159

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide (CID 19357917) is N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-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)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide is CCC1SC(=O)N(CCc2ccc(NC(C)=O)cc2)N=C1c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
The InChIKey is GCGGXLJUKSVJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-21-22(17-8-11-19(29-3)20(14-17)30-4)25-26(23(28)31-21)13-12-16-6-9-18(10-7-16)24-15(2)27/h6-11,14,21H,5,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide?
N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 4.56, 8 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)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 19357917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).