ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate

C18H22N2O4S — CID 51162080

IUPACethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C18H22N2O4S/c1-2-24-18(23)12-7-9-20(10-8-12)16(21)11-15-17(22)19-13-5-3-4-6-14(13)25-15/h3-6,12,15H,2,7-11H2,1H3,(H,19,22)
InChIKeyWLJXGBJBFXCVHI-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.29
Rot. Bonds4

About ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate (PubChem CID 51162080) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
PubChem CID51162080
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC2Sc3ccccc3NC2=O)CC1
InChIInChI=1S/C18H22N2O4S/c1-2-24-18(23)12-7-9-20(10-8-12)16(21)11-15-17(22)19-13-5-3-4-6-14(13)25-15/h3-6,12,15H,2,7-11H2,1H3,(H,19,22)
InChIKeyWLJXGBJBFXCVHI-UHFFFAOYSA-N
XLogP2.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(2R)-2-[2-[(4R)-4-methylazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95141265
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
(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9415539
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9106052
2-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55656088
(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9452103
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17479870
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate (CID 51162080) is ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CC2Sc3ccccc3NC2=O)CC1.
What is the InChIKey of ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is WLJXGBJBFXCVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-24-18(23)12-7-9-20(10-8-12)16(21)11-15-17(22)19-13-5-3-4-6-14(13)25-15/h3-6,12,15H,2,7-11H2,1H3,(H,19,22).
What are the key properties of ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 51162080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).