[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone

C19H20ClFN4O3S — CID 55655717

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H20ClFN4O3S/c20-17-12-15(21)4-3-14(17)13-23-6-8-25(9-7-23)19(26)16-2-1-5-24-10-11-29(27,28)22-18(16)24/h1-5,12H,6-11,13H2
InChIKeyPVKZGQTXLZBCRP-UHFFFAOYSA-N
MW438.91 g/mol
LogP1.62
Rot. Bonds3

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone (PubChem CID 55655717) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
PubChem CID55655717
Molecular FormulaC19H20ClFN4O3S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H20ClFN4O3S/c20-17-12-15(21)4-3-14(17)13-23-6-8-25(9-7-23)19(26)16-2-1-5-24-10-11-29(27,28)22-18(16)24/h1-5,12H,6-11,13H2
InChIKeyPVKZGQTXLZBCRP-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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Related Compounds

CID 8777487
CID 8777487
N-[(2-chlorophenyl)methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 9100707
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 9168387
9-(4-Chloro-2-fluorophenyl)-2,3-dimethyl-7-(4-propylsulfonylpiperazin-1-yl)pyrazino[1,2-a]pyrimidin-4-one
CID 177152148
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 43027843
N-ethyl-N-[(3-fluorophenyl)methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 46534353
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 46821091
1-[(2-Chloro-6-fluorophenyl)methyl]-5-(piperidine-1-sulfonyl)-1,2-dihydropyridin-2-one
CID 53170571
[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
[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
CID 55383292
[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
CID 55383371
[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
CID 55395817

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone (CID 55655717) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone is O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The InChIKey is PVKZGQTXLZBCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3S/c20-17-12-15(21)4-3-14(17)13-23-6-8-25(9-7-23)19(26)16-2-1-5-24-10-11-29(27,28)22-18(16)24/h1-5,12H,6-11,13H2.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-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-4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone is sourced from PubChem (CID 55655717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).