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

C25H24F2N4O3S — CID 55395817

IUPAC[4-[bis(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(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24F2N4O3S/c26-20-7-3-18(4-8-20)23(19-5-9-21(27)10-6-19)29-12-14-31(15-13-29)25(32)22-2-1-11-30-16-17-35(33,34)28-24(22)30/h1-11,23H,12-17H2
InChIKeyNBFIGKJLAYKWPR-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.70
Rot. Bonds4

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

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone (PubChem CID 55395817) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is [4-[bis(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-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
PubChem CID55395817
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[4-[bis(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(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24F2N4O3S/c26-20-7-3-18(4-8-20)23(19-5-9-21(27)10-6-19)29-12-14-31(15-13-29)25(32)22-2-1-11-30-16-17-35(33,34)28-24(22)30/h1-11,23H,12-17H2
InChIKeyNBFIGKJLAYKWPR-UHFFFAOYSA-N
XLogP2.70
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(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-[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) is [4-[bis(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-[bis(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-[bis(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(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[bis(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 NBFIGKJLAYKWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c26-20-7-3-18(4-8-20)23(19-5-9-21(27)10-6-19)29-12-14-31(15-13-29)25(32)22-2-1-11-30-16-17-35(33,34)28-24(22)30/h1-11,23H,12-17H2.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
[4-[bis(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 498.56 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(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 55395817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).