4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one

C17H13F3N4O3S — CID 163352175

IUPAC4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
SMILESO=C1CN(C2=NS(=O)(=O)c3ccccc32)CCN1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)14-9-11(5-6-21-14)24-8-7-23(10-15(24)25)16-12-3-1-2-4-13(12)28(26,27)22-16/h1-6,9H,7-8,10H2
InChIKeyWBWBDBOSUIAJIM-UHFFFAOYSA-N
MW410.38 g/mol
LogP1.90
Rot. Bonds1

About 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one

4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one (PubChem CID 163352175) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
PubChem CID163352175
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
SMILESO=C1CN(C2=NS(=O)(=O)c3ccccc32)CCN1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)14-9-11(5-6-21-14)24-8-7-23(10-15(24)25)16-12-3-1-2-4-13(12)28(26,27)22-16/h1-6,9H,7-8,10H2
InChIKeyWBWBDBOSUIAJIM-UHFFFAOYSA-N
XLogP1.90
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[3-oxo-4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 139028746
4-(4-methoxypyrimidin-2-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139028770
4-pyrazolo[1,5-a]pyrazin-4-yl-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 163349454
1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 166609012
4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139029314
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905
4-(morpholine-4-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139023005
3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133462505
3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133431566
2-[2-oxo-2-[3-oxo-4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 139023048
4-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139023602
3-[4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-1,2,4-triazol-4-ium-3-yl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 143317209

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
The IUPAC name of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one (CID 163352175) is 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one is O=C1CN(C2=NS(=O)(=O)c3ccccc32)CCN1c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
The InChIKey is WBWBDBOSUIAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c18-17(19,20)14-9-11(5-6-21-14)24-8-7-23(10-15(24)25)16-12-3-1-2-4-13(12)28(26,27)22-16/h1-6,9H,7-8,10H2.
What are the key properties of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one?
4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one has a molecular weight of 410.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one is sourced from PubChem (CID 163352175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).