(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

C22H22F3N3O3S — CID 25349709

IUPAC(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESCOc1ccccc1N1CCN(C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1
InChIInChI=1S/C22H22F3N3O3S/c1-31-17-5-3-2-4-16(17)27-8-10-28(11-9-27)20(29)13-19-21(30)26-15-12-14(22(23,24)25)6-7-18(15)32-19/h2-7,12,19H,8-11,13H2,1H3,(H,26,30)/t19-/m1/s1
InChIKeyOIVIOQNJCRHBRT-LJQANCHMSA-N
MW465.50 g/mol
LogP3.87
Rot. Bonds4

About (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 25349709) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
PubChem CID25349709
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESCOc1ccccc1N1CCN(C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1
InChIInChI=1S/C22H22F3N3O3S/c1-31-17-5-3-2-4-16(17)27-8-10-28(11-9-27)20(29)13-19-21(30)26-15-12-14(22(23,24)25)6-7-18(15)32-19/h2-7,12,19H,8-11,13H2,1H3,(H,26,30)/t19-/m1/s1
InChIKeyOIVIOQNJCRHBRT-LJQANCHMSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25360312
(2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25361027
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533
(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9415539
(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 41037182
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
N-(2,4-dimethoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2945465
6-chloro-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42927068
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (CID 25349709) is (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is COc1ccccc1N1CCN(C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)CC1.
What is the InChIKey of (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is OIVIOQNJCRHBRT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-31-17-5-3-2-4-16(17)27-8-10-28(11-9-27)20(29)13-19-21(30)26-15-12-14(22(23,24)25)6-7-18(15)32-19/h2-7,12,19H,8-11,13H2,1H3,(H,26,30)/t19-/m1/s1.
What are the key properties of (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 465.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 25349709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).