2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide

C22H22F3N3O2S — CID 2878679

IUPAC2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)14-4-9-18-17(12-14)27-21(30)19(31-18)13-20(29)26-15-5-7-16(8-6-15)28-10-2-1-3-11-28/h4-9,12,19H,1-3,10-11,13H2,(H,26,29)(H,27,30)
InChIKeyJZJPIIKNSHFYLR-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.14
Rot. Bonds4

About 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 2878679) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID2878679
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)14-4-9-18-17(12-14)27-21(30)19(31-18)13-20(29)26-15-5-7-16(8-6-15)28-10-2-1-3-11-28/h4-9,12,19H,1-3,10-11,13H2,(H,26,29)(H,27,30)
InChIKeyJZJPIIKNSHFYLR-UHFFFAOYSA-N
XLogP5.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 2878679) is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide is O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is JZJPIIKNSHFYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c23-22(24,25)14-4-9-18-17(12-14)27-21(30)19(31-18)13-20(29)26-15-5-7-16(8-6-15)28-10-2-1-3-11-28/h4-9,12,19H,1-3,10-11,13H2,(H,26,29)(H,27,30).
What are the key properties of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 449.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 2878679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).