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

C21H21F3N4O2S — CID 33264578

IUPAC2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)14-3-4-16-15(10-14)27-20(30)17(31-16)11-19(29)26-12-13-5-6-25-18(9-13)28-7-1-2-8-28/h3-6,9-10,17H,1-2,7-8,11-12H2,(H,26,29)(H,27,30)/t17-/m1/s1
InChIKeyALVZFBSJAJWGKY-QGZVFWFLSA-N
MW450.49 g/mol
LogP3.82
Rot. Bonds5

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

2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (PubChem CID 33264578) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
PubChem CID33264578
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESO=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)14-3-4-16-15(10-14)27-20(30)17(31-16)11-19(29)26-12-13-5-6-25-18(9-13)28-7-1-2-8-28/h3-6,9-10,17H,1-2,7-8,11-12H2,(H,26,29)(H,27,30)/t17-/m1/s1
InChIKeyALVZFBSJAJWGKY-QGZVFWFLSA-N
XLogP3.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 38621654
N-[(3-acetamidophenyl)methyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46452184
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 46493569
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7455836
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-phenylethyl)acetamide
CID 2973220
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
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-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 55540261
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (CID 33264578) is 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The InChIKey is ALVZFBSJAJWGKY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c22-21(23,24)14-3-4-16-15(10-14)27-20(30)17(31-16)11-19(29)26-12-13-5-6-25-18(9-13)28-7-1-2-8-28/h3-6,9-10,17H,1-2,7-8,11-12H2,(H,26,29)(H,27,30)/t17-/m1/s1.
What are the key properties of 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide has a molecular weight of 450.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 33264578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).