methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate

C15H18N2O3S — CID 3240502

IUPACmethyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2
InChIInChI=1S/C15H18N2O3S/c1-20-15(19)10-5-6-12-11(9-10)16-13(18)14(21-12)17-7-3-2-4-8-17/h5-6,9,14H,2-4,7-8H2,1H3,(H,16,18)
InChIKeyVBQCZZTXBGVUNM-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.33
Rot. Bonds2

About methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate

methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 3240502) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
PubChem CID3240502
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2
InChIInChI=1S/C15H18N2O3S/c1-20-15(19)10-5-6-12-11(9-10)16-13(18)14(21-12)17-7-3-2-4-8-17/h5-6,9,14H,2-4,7-8H2,1H3,(H,16,18)
InChIKeyVBQCZZTXBGVUNM-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate (CID 3240502) is methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCCC1)S2.
What is the InChIKey of methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is VBQCZZTXBGVUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-20-15(19)10-5-6-12-11(9-10)16-13(18)14(21-12)17-7-3-2-4-8-17/h5-6,9,14H,2-4,7-8H2,1H3,(H,16,18).
What are the key properties of methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-piperidin-1-yl-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 3240502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).