tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate

C25H35F4N3O3SSi — CID 140846086

IUPACtert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(C#C[Si](C)(C)C)ccc2F)C[S@@](=O)(=NCC(F)(F)F)C1(C)C
InChIInChI=1S/C25H35F4N3O3SSi/c1-22(2,3)35-21(33)31-20-23(4,5)36(34,30-15-25(27,28)29)16-24(6,32-20)18-14-17(10-11-19(18)26)12-13-37(7,8)9/h10-11,14H,15-16H2,1-9H3,(H,31,32,33)/t24-,36-/m0/s1
InChIKeyODVAHHYZZUOIJG-TVYQXRCNSA-N
MW561.72 g/mol
LogP6.02
Rot. Bonds2

About tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate

tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate (PubChem CID 140846086) has the molecular formula C25H35F4N3O3SSi and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate
PubChem CID140846086
Molecular FormulaC25H35F4N3O3SSi
Molecular Weight561.72 g/mol
Exact Mass561.21
IUPAC Nametert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(C#C[Si](C)(C)C)ccc2F)C[S@@](=O)(=NCC(F)(F)F)C1(C)C
InChIInChI=1S/C25H35F4N3O3SSi/c1-22(2,3)35-21(33)31-20-23(4,5)36(34,30-15-25(27,28)29)16-24(6,32-20)18-14-17(10-11-19(18)26)12-13-37(7,8)9/h10-11,14H,15-16H2,1-9H3,(H,31,32,33)/t24-,36-/m0/s1
InChIKeyODVAHHYZZUOIJG-TVYQXRCNSA-N
XLogP6.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883
tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
CID 140846152
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
CID 86715897
(1S,3R)-3-(2-fluoro-5-iodophenyl)-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-amine
CID 134281749
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
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-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 142379276
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate (CID 140846086) is tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(C#C[Si](C)(C)C)ccc2F)C[S@@](=O)(=NCC(F)(F)F)C1(C)C.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate?
The InChIKey is ODVAHHYZZUOIJG-TVYQXRCNSA-N. The full InChI is InChI=1S/C25H35F4N3O3SSi/c1-22(2,3)35-21(33)31-20-23(4,5)36(34,30-15-25(27,28)29)16-24(6,32-20)18-14-17(10-11-19(18)26)12-13-37(7,8)9/h10-11,14H,15-16H2,1-9H3,(H,31,32,33)/t24-,36-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate?
tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate has a molecular weight of 561.72 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate is sourced from PubChem (CID 140846086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).