tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C23H27F3N2O6S2 — CID 147036425

IUPACtert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(=O)CC[C@H]1CN(S(=O)(=O)c2sc(C)nc2C(F)(F)F)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27F3N2O6S2/c1-13(29)6-8-16-12-28(36(31,32)21-20(23(24,25)26)27-14(2)35-21)17-10-15(7-9-18(17)33-16)11-19(30)34-22(3,4)5/h7,9-10,16H,6,8,11-12H2,1-5H3/t16-/m0/s1
InChIKeyAYOZWOAIZHUCKL-INIZCTEOSA-N
MW548.61 g/mol
LogP4.68
Rot. Bonds7

About tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 147036425) has the molecular formula C23H27F3N2O6S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID147036425
Molecular FormulaC23H27F3N2O6S2
Molecular Weight548.61 g/mol
Exact Mass548.13
IUPAC Nametert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(=O)CC[C@H]1CN(S(=O)(=O)c2sc(C)nc2C(F)(F)F)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H27F3N2O6S2/c1-13(29)6-8-16-12-28(36(31,32)21-20(23(24,25)26)27-14(2)35-21)17-10-15(7-9-18(17)33-16)11-19(30)34-22(3,4)5/h7,9-10,16H,6,8,11-12H2,1-5H3/t16-/m0/s1
InChIKeyAYOZWOAIZHUCKL-INIZCTEOSA-N
XLogP4.68
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159716877
tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470
tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159965893
2,2-dimethyl-3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 158924329
tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147067600
tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 146938397
tert-butyl 2-[(2S)-2-[2-(2-methylpropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153038085
tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157455930
3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 147421228
tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149383235
tert-butyl 2-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158980565
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149390020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 147036425) is tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(=O)CC[C@H]1CN(S(=O)(=O)c2sc(C)nc2C(F)(F)F)c2cc(CC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is AYOZWOAIZHUCKL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F3N2O6S2/c1-13(29)6-8-16-12-28(36(31,32)21-20(23(24,25)26)27-14(2)35-21)17-10-15(7-9-18(17)33-16)11-19(30)34-22(3,4)5/h7,9-10,16H,6,8,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 548.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 147036425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).