[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H22N2O4S — CID 7292106

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H22N2O4S/c1-2-13-5-3-4-8-20(13)17(22)10-24-18(23)12-6-7-15-14(9-12)19-16(21)11-25-15/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyPKVBLFOJQMYZFQ-ZDUSSCGKSA-N
MW362.45 g/mol
LogP2.68
Rot. Bonds4

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7292106) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7292106
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C18H22N2O4S/c1-2-13-5-3-4-8-20(13)17(22)10-24-18(23)12-6-7-15-14(9-12)19-16(21)11-25-15/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyPKVBLFOJQMYZFQ-ZDUSSCGKSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 7203935
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 7842559
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2371514
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133637
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204309
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2480165
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974631
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506095
[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292036
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 27954067
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 18080459

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7292106) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is PKVBLFOJQMYZFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-13-5-3-4-8-20(13)17(22)10-24-18(23)12-6-7-15-14(9-12)19-16(21)11-25-15/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7292106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).