(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C18H17F3N4O5S2 — CID 55383998

IUPAC(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H17F3N4O5S2/c19-13-3-4-14(16(21)15(13)20)32(29,30)25-8-6-24(7-9-25)18(26)12-2-1-5-23-10-11-31(27,28)22-17(12)23/h1-5H,6-11H2
InChIKeyUNKGQIMOMPOOKB-UHFFFAOYSA-N
MW490.49 g/mol
LogP0.43
Rot. Bonds3

About (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55383998) has the molecular formula C18H17F3N4O5S2 and a molecular weight of 490.49 g/mol. Its IUPAC name is (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55383998
Molecular FormulaC18H17F3N4O5S2
Molecular Weight490.49 g/mol
Exact Mass490.06
IUPAC Name(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H17F3N4O5S2/c19-13-3-4-14(16(21)15(13)20)32(29,30)25-8-6-24(7-9-25)18(26)12-2-1-5-23-10-11-31(27,28)22-17(12)23/h1-5H,6-11H2
InChIKeyUNKGQIMOMPOOKB-UHFFFAOYSA-N
XLogP0.43
TPSA107.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094553
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107263
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517051
(2,2-Dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16274901
3-[4-[3-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614742
3-[4-(2-Fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614745
3-[4-(4-Fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614917
3-[4-[4-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16620685
4-[4-(2,5-Difluorophenyl)sulfonylpiperazine-1-carbonyl]-1-methylpyridin-2-one
CID 37676213
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 42912161
[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

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 55383998) is (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is UNKGQIMOMPOOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5S2/c19-13-3-4-14(16(21)15(13)20)32(29,30)25-8-6-24(7-9-25)18(26)12-2-1-5-23-10-11-31(27,28)22-17(12)23/h1-5H,6-11H2.
What are the key properties of (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 490.49 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55383998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).