2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

C16H16FN5O2S2 — CID 3501308

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C16H16FN5O2S2/c1-16(2,3)12-13(24)22-14(20-19-12)26-15(21-22)25-8-11(23)18-10-6-4-9(17)5-7-10/h4-7H,8H2,1-3H3,(H,18,23)
InChIKeyDJSDTTOMMQGIPR-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.71
Rot. Bonds4

About 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 3501308) has the molecular formula C16H16FN5O2S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID3501308
Molecular FormulaC16H16FN5O2S2
Molecular Weight393.47 g/mol
Exact Mass393.07
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C16H16FN5O2S2/c1-16(2,3)12-13(24)22-14(20-19-12)26-15(21-22)25-8-11(23)18-10-6-4-9(17)5-7-10/h4-7H,8H2,1-3H3,(H,18,23)
InChIKeyDJSDTTOMMQGIPR-UHFFFAOYSA-N
XLogP2.71
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-fluorophenyl)acetamide
CID 7196648
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 7197225
2-[(3-Tert-butyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL)sulfanyl]-N-isopropyl-N-phenylacetamide
CID 659611
N-(2-fluorophenyl)-2-{4-hydroxy-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)hydrazono]-2,5-dihydro-1,3-thiazol-5-yl}acetamide
CID 135426281
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(2-fluorophenyl)acetamide
CID 7196644
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(2,4-difluorophenyl)acetamide
CID 7196649
N-(2-Fluorophenyl)-2-({[2-(2-methylpropyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl}sulfanyl)acetamide
CID 20961846
2-{2-[(1-cyclohexylethylidene)hydrazono]-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl}-N-(2-fluorophenyl)acetamide
CID 135426268
N-(3-acetamidophenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 5310543
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7202435
2-[({2-Ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 8257101
N-(4-Fluorophenyl)-2-[({5-oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961961

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 3501308) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(F)cc3)nn2c1=O.
What is the InChIKey of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is DJSDTTOMMQGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S2/c1-16(2,3)12-13(24)22-14(20-19-12)26-15(21-22)25-8-11(23)18-10-6-4-9(17)5-7-10/h4-7H,8H2,1-3H3,(H,18,23).
What are the key properties of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3501308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).