2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide

C23H24F3N3O2S — CID 46493569

IUPAC2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H24F3N3O2S/c24-23(25,26)16-8-9-19-17(12-16)28-22(31)20(32-19)13-21(30)27-14-18(29-10-4-5-11-29)15-6-2-1-3-7-15/h1-3,6-9,12,18,20H,4-5,10-11,13-14H2,(H,27,30)(H,28,31)
InChIKeyLCTHENQCNRQDEK-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.46
Rot. Bonds6

About 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide

2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 46493569) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
PubChem CID46493569
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H24F3N3O2S/c24-23(25,26)16-8-9-19-17(12-16)28-22(31)20(32-19)13-21(30)27-14-18(29-10-4-5-11-29)15-6-2-1-3-7-15/h1-3,6-9,12,18,20H,4-5,10-11,13-14H2,(H,27,30)(H,28,31)
InChIKeyLCTHENQCNRQDEK-UHFFFAOYSA-N
XLogP4.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40820600
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46522671
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 33264578
(2S)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25360312
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533
N-(2-cyanophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163980
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2912698
N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46452184
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide (CID 46493569) is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide is O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is LCTHENQCNRQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c24-23(25,26)16-8-9-19-17(12-16)28-22(31)20(32-19)13-21(30)27-14-18(29-10-4-5-11-29)15-6-2-1-3-7-15/h1-3,6-9,12,18,20H,4-5,10-11,13-14H2,(H,27,30)(H,28,31).
What are the key properties of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 463.53 g/mol, XLogP of 4.46, 6 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-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 46493569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).