(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

C23H25N3O2S — CID 9452103

IUPAC(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-22(17-21-23(28)24-19-10-4-5-11-20(19)29-21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2,(H,24,28)/b9-6+/t21-/m0/s1
InChIKeyFGHMINOEUFQKOK-JLXBBBJOSA-N
MW407.54 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 9452103) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
PubChem CID9452103
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-22(17-21-23(28)24-19-10-4-5-11-20(19)29-21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2,(H,24,28)/b9-6+/t21-/m0/s1
InChIKeyFGHMINOEUFQKOK-JLXBBBJOSA-N
XLogP3.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9106052
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
(2R)-2-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97236864
(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9109815
2-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55656088
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9415539
3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 156609502
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (CID 9452103) is (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is FGHMINOEUFQKOK-JLXBBBJOSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-22(17-21-23(28)24-19-10-4-5-11-20(19)29-21)26-15-13-25(14-16-26)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2,(H,24,28)/b9-6+/t21-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 407.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 9452103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).