3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C20H23FN6O2S2 — CID 4789301

IUPAC3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nn2c1=O
InChIInChI=1S/C20H23FN6O2S2/c1-20(2,3)16-17(29)27-18(23-22-16)31-19(24-27)30-12-15(28)26-10-8-25(9-11-26)14-6-4-13(21)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyISRDNPLGHSSMTA-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.42
Rot. Bonds4

About 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 4789301) has the molecular formula C20H23FN6O2S2 and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID4789301
Molecular FormulaC20H23FN6O2S2
Molecular Weight462.58 g/mol
Exact Mass462.13
IUPAC Name3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2sc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nn2c1=O
InChIInChI=1S/C20H23FN6O2S2/c1-20(2,3)16-17(29)27-18(23-22-16)31-19(24-27)30-12-15(28)26-10-8-25(9-11-26)14-6-4-13(21)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyISRDNPLGHSSMTA-UHFFFAOYSA-N
XLogP2.42
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 45355722
7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 978872
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
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1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51511183
1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9075495
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 51190704
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propylthieno[3,2-d]pyrimidin-4-one
CID 46921567
7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806478
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9476620
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 27630135

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 4789301) is 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2sc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nn2c1=O.
What is the InChIKey of 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ISRDNPLGHSSMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2S2/c1-20(2,3)16-17(29)27-18(23-22-16)31-19(24-27)30-12-15(28)26-10-8-25(9-11-26)14-6-4-13(21)5-7-14/h4-7H,8-12H2,1-3H3.
What are the key properties of 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 462.58 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 4789301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).