2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide

C20H28ClN3O3S — CID 24620261

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide
SMILESCC1CN(C(C)(C)CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC(C)O1
InChIInChI=1S/C20H28ClN3O3S/c1-12-9-24(10-13(2)27-12)20(3,4)11-22-18(25)8-17-19(26)23-15-7-14(21)5-6-16(15)28-17/h5-7,12-13,17H,8-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyPKWYJCLYBVXIEK-UHFFFAOYSA-N
MW425.98 g/mol
LogP3.15
Rot. Bonds5

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide (PubChem CID 24620261) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide
PubChem CID24620261
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide
SMILESCC1CN(C(C)(C)CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC(C)O1
InChIInChI=1S/C20H28ClN3O3S/c1-12-9-24(10-13(2)27-12)20(3,4)11-22-18(25)8-17-19(26)23-15-7-14(21)5-6-16(15)28-17/h5-7,12-13,17H,8-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyPKWYJCLYBVXIEK-UHFFFAOYSA-N
XLogP3.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide (CID 24620261) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide is CC1CN(C(C)(C)CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)CC(C)O1.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide?
The InChIKey is PKWYJCLYBVXIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-12-9-24(10-13(2)27-12)20(3,4)11-22-18(25)8-17-19(26)23-15-7-14(21)5-6-16(15)28-17/h5-7,12-13,17H,8-11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide has a molecular weight of 425.98 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 24620261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).