2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide

C21H19N5O4S2 — CID 16802901

IUPAC2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccccc4)nn3c2=O)cc1OC
InChIInChI=1S/C21H19N5O4S2/c1-29-16-9-8-13(11-17(16)30-2)10-15-19(28)26-20(24-23-15)32-21(25-26)31-12-18(27)22-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,22,27)
InChIKeyBJOJDURDOKWMLD-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.88
Rot. Bonds8

About 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide

2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide (PubChem CID 16802901) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
PubChem CID16802901
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Name2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
SMILESCOc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccccc4)nn3c2=O)cc1OC
InChIInChI=1S/C21H19N5O4S2/c1-29-16-9-8-13(11-17(16)30-2)10-15-19(28)26-20(24-23-15)32-21(25-26)31-12-18(27)22-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,22,27)
InChIKeyBJOJDURDOKWMLD-UHFFFAOYSA-N
XLogP2.88
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide (CID 16802901) is 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide is COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccccc4)nn3c2=O)cc1OC.
What is the InChIKey of 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is BJOJDURDOKWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-29-16-9-8-13(11-17(16)30-2)10-15-19(28)26-20(24-23-15)32-21(25-26)31-12-18(27)22-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,22,27).
What are the key properties of 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide?
2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 469.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 16802901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).