3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one

C15H18F3N3O3S — CID 119103155

IUPAC3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCN1c2ccccc2N(C2CCN(C(=O)CC(F)(F)F)CC2)S1(=O)=O
InChIInChI=1S/C15H18F3N3O3S/c1-19-12-4-2-3-5-13(12)21(25(19,23)24)11-6-8-20(9-7-11)14(22)10-15(16,17)18/h2-5,11H,6-10H2,1H3
InChIKeyQJXVDYUMOQDISA-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.13
Rot. Bonds2

About 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 119103155) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID119103155
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCN1c2ccccc2N(C2CCN(C(=O)CC(F)(F)F)CC2)S1(=O)=O
InChIInChI=1S/C15H18F3N3O3S/c1-19-12-4-2-3-5-13(12)21(25(19,23)24)11-6-8-20(9-7-11)14(22)10-15(16,17)18/h2-5,11H,6-10H2,1H3
InChIKeyQJXVDYUMOQDISA-UHFFFAOYSA-N
XLogP2.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxylate
CID 119103137
3-methyl-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]but-2-en-1-one
CID 119103152
1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 119103132
N-methyl-2-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]acetamide
CID 121020389
(5-chlorothiophen-2-yl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 121020371
(3-fluoro-4-pyridinyl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 119103166
N-(2-chlorophenyl)-4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidine-1-carboxamide
CID 121020401
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 129357319
1-methyl-3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 119103189
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221
3,3,3-trifluoro-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 60818049

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one (CID 119103155) is 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one is CN1c2ccccc2N(C2CCN(C(=O)CC(F)(F)F)CC2)S1(=O)=O.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QJXVDYUMOQDISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-19-12-4-2-3-5-13(12)21(25(19,23)24)11-6-8-20(9-7-11)14(22)10-15(16,17)18/h2-5,11H,6-10H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 377.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119103155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).