2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one

C18H23FN6O3S — CID 11364121

IUPAC2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
SMILESCn1cc2c(n1)S(=O)(=O)N(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2
InChIInChI=1S/C18H23FN6O3S/c1-22-13-16-17(21-22)29(27,28)25(18(26)20-16)8-2-7-23-9-11-24(12-10-23)15-5-3-14(19)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,20,26)
InChIKeyKLFZLPMCEVOWJG-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.31
Rot. Bonds5

About 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one (PubChem CID 11364121) has the molecular formula C18H23FN6O3S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
PubChem CID11364121
Molecular FormulaC18H23FN6O3S
Molecular Weight422.49 g/mol
Exact Mass422.15
IUPAC Name2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
SMILESCn1cc2c(n1)S(=O)(=O)N(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2
InChIInChI=1S/C18H23FN6O3S/c1-22-13-16-17(21-22)29(27,28)25(18(26)20-16)8-2-7-23-9-11-24(12-10-23)15-5-3-14(19)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,20,26)
InChIKeyKLFZLPMCEVOWJG-UHFFFAOYSA-N
XLogP1.31
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one (CID 11364121) is 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one is Cn1cc2c(n1)S(=O)(=O)N(CCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
The InChIKey is KLFZLPMCEVOWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O3S/c1-22-13-16-17(21-22)29(27,28)25(18(26)20-16)8-2-7-23-9-11-24(12-10-23)15-5-3-14(19)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,20,26).
What are the key properties of 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one has a molecular weight of 422.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 11364121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).