methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate

C16H17N3O4S — CID 3245695

IUPACmethyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1
InChIInChI=1S/C16H17N3O4S/c1-23-14(21)10-2-3-11-12(8-10)18-16(24-15(11)22)19-6-4-9(5-7-19)13(17)20/h2-3,8-9H,4-7H2,1H3,(H2,17,20)
InChIKeyVGQZZRCUZATXDA-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.14
Rot. Bonds3

About methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate

methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate (PubChem CID 3245695) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate
PubChem CID3245695
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Namemethyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1
InChIInChI=1S/C16H17N3O4S/c1-23-14(21)10-2-3-11-12(8-10)18-16(24-15(11)22)19-6-4-9(5-7-19)13(17)20/h2-3,8-9H,4-7H2,1H3,(H2,17,20)
InChIKeyVGQZZRCUZATXDA-UHFFFAOYSA-N
XLogP1.14
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate?
The IUPAC name of methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate (CID 3245695) is methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate.
What is the SMILES notation for methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate?
The canonical SMILES for methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate is COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1.
What is the InChIKey of methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate?
The InChIKey is VGQZZRCUZATXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-23-14(21)10-2-3-11-12(8-10)18-16(24-15(11)22)19-6-4-9(5-7-19)13(17)20/h2-3,8-9H,4-7H2,1H3,(H2,17,20).
What are the key properties of methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate?
methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamoylpiperidin-1-yl)-4-oxo-3,1-benzothiazine-7-carboxylate is sourced from PubChem (CID 3245695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).