N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C22H20F3N3O3S — CID 38621654

IUPACN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)14-5-8-17-16(10-14)27-21(31)18(32-17)11-19(29)26-12-13-3-6-15(7-4-13)28-9-1-2-20(28)30/h3-8,10,18H,1-2,9,11-12H2,(H,26,29)(H,27,31)/t18-/m1/s1
InChIKeyDCVMDMWMEXKSLF-GOSISDBHSA-N
MW463.48 g/mol
LogP3.95
Rot. Bonds5

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

N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 38621654) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID38621654
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC NameN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H20F3N3O3S/c23-22(24,25)14-5-8-17-16(10-14)27-21(31)18(32-17)11-19(29)26-12-13-3-6-15(7-4-13)28-9-1-2-20(28)30/h3-8,10,18H,1-2,9,11-12H2,(H,26,29)(H,27,31)/t18-/m1/s1
InChIKeyDCVMDMWMEXKSLF-GOSISDBHSA-N
XLogP3.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 33264578
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7455836
N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46452184
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 46493569
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
2-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 143287362
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 95215568
N-[(4-fluorophenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9270495

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 38621654) is N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is DCVMDMWMEXKSLF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c23-22(24,25)14-5-8-17-16(10-14)27-21(31)18(32-17)11-19(29)26-12-13-3-6-15(7-4-13)28-9-1-2-20(28)30/h3-8,10,18H,1-2,9,11-12H2,(H,26,29)(H,27,31)/t18-/m1/s1.
What are the key properties of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 463.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 38621654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).