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

C23H21F4N3O3S — CID 25361027

IUPAC(2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)CC2)c(F)c1
InChIInChI=1S/C23H21F4N3O3S/c1-13(31)14-2-4-18(16(24)10-14)29-6-8-30(9-7-29)21(32)12-20-22(33)28-17-11-15(23(25,26)27)3-5-19(17)34-20/h2-5,10-11,20H,6-9,12H2,1H3,(H,28,33)/t20-/m1/s1
InChIKeyXAAMMBNQTOLKGC-HXUWFJFHSA-N
MW495.50 g/mol
LogP4.20
Rot. Bonds4

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

(2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 25361027) has the molecular formula C23H21F4N3O3S and a molecular weight of 495.50 g/mol. Its IUPAC name is (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
PubChem CID25361027
Molecular FormulaC23H21F4N3O3S
Molecular Weight495.50 g/mol
Exact Mass495.12
IUPAC Name(2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)CC2)c(F)c1
InChIInChI=1S/C23H21F4N3O3S/c1-13(31)14-2-4-18(16(24)10-14)29-6-8-30(9-7-29)21(32)12-20-22(33)28-17-11-15(23(25,26)27)3-5-19(17)34-20/h2-5,10-11,20H,6-9,12H2,1H3,(H,28,33)/t20-/m1/s1
InChIKeyXAAMMBNQTOLKGC-HXUWFJFHSA-N
XLogP4.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25349709
(2S)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25360312
2-[2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 154836960
(2S)-2-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 41037182
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
6-chloro-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42927068
2-oxopropyl 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetate
CID 51507440
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one (CID 25361027) is (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is CC(=O)c1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)CC2)c(F)c1.
What is the InChIKey of (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is XAAMMBNQTOLKGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21F4N3O3S/c1-13(31)14-2-4-18(16(24)10-14)29-6-8-30(9-7-29)21(32)12-20-22(33)28-17-11-15(23(25,26)27)3-5-19(17)34-20/h2-5,10-11,20H,6-9,12H2,1H3,(H,28,33)/t20-/m1/s1.
What are the key properties of (2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one?
(2R)-2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 495.50 g/mol, XLogP of 4.20, 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-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 25361027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).