N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C21H20F3N3O3S — CID 40834810

IUPACN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H20F3N3O3S/c22-21(23,24)13-5-6-16(27-7-9-30-10-8-27)15(11-13)25-19(28)12-18-20(29)26-14-3-1-2-4-17(14)31-18/h1-6,11,18H,7-10,12H2,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyDBKIVNALPGWXPC-SFHVURJKSA-N
MW451.47 g/mol
LogP3.98
Rot. Bonds4

About N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 40834810) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID40834810
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H20F3N3O3S/c22-21(23,24)13-5-6-16(27-7-9-30-10-8-27)15(11-13)25-19(28)12-18-20(29)26-14-3-1-2-4-17(14)31-18/h1-6,11,18H,7-10,12H2,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyDBKIVNALPGWXPC-SFHVURJKSA-N
XLogP3.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 3147420
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 25333292
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 134037859
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2852355
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
N-(2-morpholin-4-ylethyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46523127
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 108807350
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4853018
3-methylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 2541397
N-[4-(2-morpholin-4-ylethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55977401

Frequently Asked Questions

What is the IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 40834810) is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is DBKIVNALPGWXPC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c22-21(23,24)13-5-6-16(27-7-9-30-10-8-27)15(11-13)25-19(28)12-18-20(29)26-14-3-1-2-4-17(14)31-18/h1-6,11,18H,7-10,12H2,(H,25,28)(H,26,29)/t18-/m0/s1.
What are the key properties of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 451.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 40834810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).