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

C22H22F3N3O4S — CID 10206118

IUPACN-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22F3N3O4S/c1-4-18-19(14-7-10-16(31-2)17(11-14)32-3)27-28(21(30)33-18)12-13-5-8-15(9-6-13)26-20(29)22(23,24)25/h5-11,18H,4,12H2,1-3H3,(H,26,29)
InChIKeyHTZVRAPOLYURTG-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.06
Rot. Bonds7

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

N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 10206118) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID10206118
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22F3N3O4S/c1-4-18-19(14-7-10-16(31-2)17(11-14)32-3)27-28(21(30)33-18)12-13-5-8-15(9-6-13)26-20(29)22(23,24)25/h5-11,18H,4,12H2,1-3H3,(H,26,29)
InChIKeyHTZVRAPOLYURTG-UHFFFAOYSA-N
XLogP5.06
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (CID 10206118) is N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is CCC1SC(=O)N(Cc2ccc(NC(=O)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is HTZVRAPOLYURTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-4-18-19(14-7-10-16(31-2)17(11-14)32-3)27-28(21(30)33-18)12-13-5-8-15(9-6-13)26-20(29)22(23,24)25/h5-11,18H,4,12H2,1-3H3,(H,26,29).
What are the key properties of N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 481.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10206118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).