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

C19H25FN6O3S — CID 11189786

IUPAC2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
SMILESCn1cc2c(n1)S(=O)(=O)N(CCCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2
InChIInChI=1S/C19H25FN6O3S/c1-23-14-17-18(22-23)30(28,29)26(19(27)21-17)9-3-2-8-24-10-12-25(13-11-24)16-6-4-15(20)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,21,27)
InChIKeyJFNZVNUYBYRLQK-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.70
Rot. Bonds6

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

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one (PubChem CID 11189786) has the molecular formula C19H25FN6O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
PubChem CID11189786
Molecular FormulaC19H25FN6O3S
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
SMILESCn1cc2c(n1)S(=O)(=O)N(CCCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2
InChIInChI=1S/C19H25FN6O3S/c1-23-14-17-18(22-23)30(28,29)26(19(27)21-17)9-3-2-8-24-10-12-25(13-11-24)16-6-4-15(20)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,21,27)
InChIKeyJFNZVNUYBYRLQK-UHFFFAOYSA-N
XLogP1.70
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one (CID 11189786) is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one is Cn1cc2c(n1)S(=O)(=O)N(CCCCN1CCN(c3ccc(F)cc3)CC1)C(=O)N2.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
The InChIKey is JFNZVNUYBYRLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O3S/c1-23-14-17-18(22-23)30(28,29)26(19(27)21-17)9-3-2-8-24-10-12-25(13-11-24)16-6-4-15(20)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,21,27).
What are the key properties of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one?
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one has a molecular weight of 436.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-6-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 11189786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).