[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone

C19H20ClFN4O3S — CID 55371433

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone
SMILESO=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H20ClFN4O3S/c20-16-2-1-3-17(21)15(16)13-23-6-8-24(9-7-23)19(26)14-4-5-18-22-29(27,28)11-10-25(18)12-14/h1-5,12H,6-11,13H2
InChIKeyXPHURZSMURDCHS-UHFFFAOYSA-N
MW438.91 g/mol
LogP1.62
Rot. Bonds3

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone (PubChem CID 55371433) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone
PubChem CID55371433
Molecular FormulaC19H20ClFN4O3S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone
SMILESO=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H20ClFN4O3S/c20-16-2-1-3-17(21)15(16)13-23-6-8-24(9-7-23)19(26)14-4-5-18-22-29(27,28)11-10-25(18)12-14/h1-5,12H,6-11,13H2
InChIKeyXPHURZSMURDCHS-UHFFFAOYSA-N
XLogP1.62
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone (CID 55371433) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone is O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone?
The InChIKey is XPHURZSMURDCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3S/c20-16-2-1-3-17(21)15(16)13-23-6-8-24(9-7-23)19(26)14-4-5-18-22-29(27,28)11-10-25(18)12-14/h1-5,12H,6-11,13H2.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone has a molecular weight of 438.91 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)methanone is sourced from PubChem (CID 55371433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).