(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C22H25N3O3S — CID 9415539

IUPAC(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCCOc1ccccc1N1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H25N3O3S/c1-2-28-18-9-5-4-8-17(18)24-11-13-25(14-12-24)21(26)15-20-22(27)23-16-7-3-6-10-19(16)29-20/h3-10,20H,2,11-15H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyXZGLPOHABDADIC-FQEVSTJZSA-N
MW411.53 g/mol
LogP3.24
Rot. Bonds5

About (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 9415539) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID9415539
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCCOc1ccccc1N1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C22H25N3O3S/c1-2-28-18-9-5-4-8-17(18)24-11-13-25(14-12-24)21(26)15-20-22(27)23-16-7-3-6-10-19(16)29-20/h3-10,20H,2,11-15H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyXZGLPOHABDADIC-FQEVSTJZSA-N
XLogP3.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42910003
(2R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25349709
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849
(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
(2R)-2-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97236864
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9109815
(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9225091
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 51325809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 9415539) is (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is CCOc1ccccc1N1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1.
What is the InChIKey of (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is XZGLPOHABDADIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-28-18-9-5-4-8-17(18)24-11-13-25(14-12-24)21(26)15-20-22(27)23-16-7-3-6-10-19(16)29-20/h3-10,20H,2,11-15H2,1H3,(H,23,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 411.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 9415539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).