methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

C22H23N3O6S — CID 3688423

IUPACmethyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=O)CN3C(=O)CSc4ccccc43)CCO2)c1
InChIInChI=1S/C22H23N3O6S/c1-29-22(28)15-8-16(10-23-9-15)31-13-17-11-24(6-7-30-17)20(26)12-25-18-4-2-3-5-19(18)32-14-21(25)27/h2-5,8-10,17H,6-7,11-14H2,1H3
InChIKeyVGZWRJOJESCKNJ-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.61
Rot. Bonds6

About methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (PubChem CID 3688423) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
PubChem CID3688423
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namemethyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=O)CN3C(=O)CSc4ccccc43)CCO2)c1
InChIInChI=1S/C22H23N3O6S/c1-29-22(28)15-8-16(10-23-9-15)31-13-17-11-24(6-7-30-17)20(26)12-25-18-4-2-3-5-19(18)32-14-21(25)27/h2-5,8-10,17H,6-7,11-14H2,1H3
InChIKeyVGZWRJOJESCKNJ-UHFFFAOYSA-N
XLogP1.61
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (CID 3688423) is methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCC2CN(C(=O)CN3C(=O)CSc4ccccc43)CCO2)c1.
What is the InChIKey of methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is VGZWRJOJESCKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-29-22(28)15-8-16(10-23-9-15)31-13-17-11-24(6-7-30-17)20(26)12-25-18-4-2-3-5-19(18)32-14-21(25)27/h2-5,8-10,17H,6-7,11-14H2,1H3.
What are the key properties of methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 3688423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).