4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C21H23N3O4S — CID 3782827

IUPAC4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCc1ccc(OCC2CN(C(=O)CN3C(=O)CSc4ccccc43)CCO2)cn1
InChIInChI=1S/C21H23N3O4S/c1-15-6-7-16(10-22-15)28-13-17-11-23(8-9-27-17)20(25)12-24-18-4-2-3-5-19(18)29-14-21(24)26/h2-7,10,17H,8-9,11-14H2,1H3
InChIKeyKWRAJICASMLVMV-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.14
Rot. Bonds5

About 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 3782827) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID3782827
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCc1ccc(OCC2CN(C(=O)CN3C(=O)CSc4ccccc43)CCO2)cn1
InChIInChI=1S/C21H23N3O4S/c1-15-6-7-16(10-22-15)28-13-17-11-23(8-9-27-17)20(25)12-24-18-4-2-3-5-19(18)29-14-21(24)26/h2-7,10,17H,8-9,11-14H2,1H3
InChIKeyKWRAJICASMLVMV-UHFFFAOYSA-N
XLogP2.14
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 3782827) is 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is Cc1ccc(OCC2CN(C(=O)CN3C(=O)CSc4ccccc43)CCO2)cn1.
What is the InChIKey of 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is KWRAJICASMLVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-6-7-16(10-22-15)28-13-17-11-23(8-9-27-17)20(25)12-24-18-4-2-3-5-19(18)29-14-21(24)26/h2-7,10,17H,8-9,11-14H2,1H3.
What are the key properties of 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 413.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3782827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).