[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C22H20F3N3O4S — CID 41136844

IUPAC[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H20F3N3O4S/c1-13(32-21(30)14-2-4-16-19(10-14)33-12-26-16)20(29)27-17-11-15(22(23,24)25)3-5-18(17)28-6-8-31-9-7-28/h2-5,10-13H,6-9H2,1H3,(H,27,29)/t13-/m1/s1
InChIKeySZUQYAQPOMZBOD-CYBMUJFWSA-N
MW479.48 g/mol
LogP4.34
Rot. Bonds5

About [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 41136844) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID41136844
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C22H20F3N3O4S/c1-13(32-21(30)14-2-4-16-19(10-14)33-12-26-16)20(29)27-17-11-15(22(23,24)25)3-5-18(17)28-6-8-31-9-7-28/h2-5,10-13H,6-9H2,1H3,(H,27,29)/t13-/m1/s1
InChIKeySZUQYAQPOMZBOD-CYBMUJFWSA-N
XLogP4.34
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 2433948
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 17482453
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 37442200
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
4-(2-methylpropoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3500229
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352001
2-(4-methylsulfanylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 78760017
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 41136844) is [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is SZUQYAQPOMZBOD-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-13(32-21(30)14-2-4-16-19(10-14)33-12-26-16)20(29)27-17-11-15(22(23,24)25)3-5-18(17)28-6-8-31-9-7-28/h2-5,10-13H,6-9H2,1H3,(H,27,29)/t13-/m1/s1.
What are the key properties of [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 479.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41136844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).