2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide

C20H28ClN3O3S — CID 24633693

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide
SMILESCC(C)CC(CNC(=O)CC1Sc2ccc(Cl)cc2NC1=O)N1CCOCC1
InChIInChI=1S/C20H28ClN3O3S/c1-13(2)9-15(24-5-7-27-8-6-24)12-22-19(25)11-18-20(26)23-16-10-14(21)3-4-17(16)28-18/h3-4,10,13,15,18H,5-9,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyWCPRSXHTBJANOS-UHFFFAOYSA-N
MW425.98 g/mol
LogP3.01
Rot. Bonds7

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide (PubChem CID 24633693) 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-(4-methyl-2-morpholin-4-ylpentyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide
PubChem CID24633693
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide
SMILESCC(C)CC(CNC(=O)CC1Sc2ccc(Cl)cc2NC1=O)N1CCOCC1
InChIInChI=1S/C20H28ClN3O3S/c1-13(2)9-15(24-5-7-27-8-6-24)12-22-19(25)11-18-20(26)23-16-10-14(21)3-4-17(16)28-18/h3-4,10,13,15,18H,5-9,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyWCPRSXHTBJANOS-UHFFFAOYSA-N
XLogP3.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.01
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-(4-methyl-2-morpholin-4-ylpentyl)acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide (CID 24633693) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide is CC(C)CC(CNC(=O)CC1Sc2ccc(Cl)cc2NC1=O)N1CCOCC1.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide?
The InChIKey is WCPRSXHTBJANOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-13(2)9-15(24-5-7-27-8-6-24)12-22-19(25)11-18-20(26)23-16-10-14(21)3-4-17(16)28-18/h3-4,10,13,15,18H,5-9,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-methyl-2-morpholin-4-ylpentyl)acetamide has a molecular weight of 425.98 g/mol, XLogP of 3.01, 7 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-(4-methyl-2-morpholin-4-ylpentyl)acetamide is sourced from PubChem (CID 24633693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).