tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C21H24F3N3O7S — CID 20777129

IUPACtert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(c2ccc(N3C=C(C(=O)C(F)(F)F)S(=O)(=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C21H24F3N3O7S/c1-20(2,3)34-18(29)25-10-15-11-27(19(30)33-15)14-6-4-13(5-7-14)26-8-9-35(31,32)16(12-26)17(28)21(22,23)24/h4-7,12,15H,8-11H2,1-3H3,(H,25,29)
InChIKeyAZAKXFVQQKYFJP-UHFFFAOYSA-N
MW519.50 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 20777129) has the molecular formula C21H24F3N3O7S and a molecular weight of 519.50 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID20777129
Molecular FormulaC21H24F3N3O7S
Molecular Weight519.50 g/mol
Exact Mass519.13
IUPAC Nametert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(c2ccc(N3C=C(C(=O)C(F)(F)F)S(=O)(=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C21H24F3N3O7S/c1-20(2,3)34-18(29)25-10-15-11-27(19(30)33-15)14-6-4-13(5-7-14)26-8-9-35(31,32)16(12-26)17(28)21(22,23)24/h4-7,12,15H,8-11H2,1-3H3,(H,25,29)
InChIKeyAZAKXFVQQKYFJP-UHFFFAOYSA-N
XLogP2.74
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate
CID 59997912
tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
[(5S)-2-oxo-3-[4-[6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 69356829
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
tert-butyl N-[[(5S)-3-[4-[4-[(5S)-5-[(dimethylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 10053177
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
tert-butyl N-[[3-[1-(1-fluoropropan-2-yl)-2-oxo-3H-indol-5-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 69316731
tert-butyl N-[[3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 173214204
tert-butyl N-[2-[[3-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate
CID 174280642
tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 173214393
tert-butyl N-[[(5S)-3-[2,3-difluoro-4-(4-methylidene-2,3-dihydropyridin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143760543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 20777129) is tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(c2ccc(N3C=C(C(=O)C(F)(F)F)S(=O)(=O)CC3)cc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is AZAKXFVQQKYFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O7S/c1-20(2,3)34-18(29)25-10-15-11-27(19(30)33-15)14-6-4-13(5-7-14)26-8-9-35(31,32)16(12-26)17(28)21(22,23)24/h4-7,12,15H,8-11H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 519.50 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-[1,1-dioxo-6-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-thiazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 20777129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).