tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate

C23H27F2N3O4S — CID 90253336

IUPACtert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(=O)c1cc([C@]2(C)C[C@@H](c3c(C)noc3C)SC(NC(=O)OC(C)(C)C)=N2)c(F)cc1F
InChIInChI=1S/C23H27F2N3O4S/c1-11-19(13(3)32-28-11)18-10-23(7,15-8-14(12(2)29)16(24)9-17(15)25)27-20(33-18)26-21(30)31-22(4,5)6/h8-9,18H,10H2,1-7H3,(H,26,27,30)/t18-,23-/m0/s1
InChIKeyMUJMVOHPMNHFRV-MBSDFSHPSA-N
MW479.55 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate

tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 90253336) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID90253336
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC Nametert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(=O)c1cc([C@]2(C)C[C@@H](c3c(C)noc3C)SC(NC(=O)OC(C)(C)C)=N2)c(F)cc1F
InChIInChI=1S/C23H27F2N3O4S/c1-11-19(13(3)32-28-11)18-10-23(7,15-8-14(12(2)29)16(24)9-17(15)25)27-20(33-18)26-21(30)31-22(4,5)6/h8-9,18H,10H2,1-7H3,(H,26,27,30)/t18-,23-/m0/s1
InChIKeyMUJMVOHPMNHFRV-MBSDFSHPSA-N
XLogP5.75
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate with MolForge

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Related Compounds

[(4S,6R)-4-(2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid
CID 118513518
tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163693215
(4S,6S)-4-[2,4-difluoro-5-(2-fluoropyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 90242363
N-[3-[(4R,6S)-2-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118513501
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 143887366
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylcyclohexa-1,3-dien-1-yl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163482415
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
methyl (1S,5S,6S)-5-[2,3-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 140892520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (CID 90253336) is tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is CC(=O)c1cc([C@]2(C)C[C@@H](c3c(C)noc3C)SC(NC(=O)OC(C)(C)C)=N2)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is MUJMVOHPMNHFRV-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-11-19(13(3)32-28-11)18-10-23(7,15-8-14(12(2)29)16(24)9-17(15)25)27-20(33-18)26-21(30)31-22(4,5)6/h8-9,18H,10H2,1-7H3,(H,26,27,30)/t18-,23-/m0/s1.
What are the key properties of tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 479.55 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 90253336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).