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

C21H28F4IN3O3S — CID 155155883

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(I)ccc2F)CC[S@@](=O)(=NCC(F)(F)F)C1(C)C
InChIInChI=1S/C21H28F4IN3O3S/c1-18(2,3)32-17(30)28-16-19(4,5)33(31,27-12-21(23,24)25)10-9-20(6,29-16)14-11-13(26)7-8-15(14)22/h7-8,11H,9-10,12H2,1-6H3,(H,28,29,30)/t20-,33-/m0/s1
InChIKeyDNXODUCTDGTDOQ-KGMZSHBCSA-N
MW605.44 g/mol
LogP5.78
Rot. Bonds2

About 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

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 (PubChem CID 155155883) has the molecular formula C21H28F4IN3O3S and a molecular weight of 605.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155155883
Molecular FormulaC21H28F4IN3O3S
Molecular Weight605.44 g/mol
Exact Mass605.08
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(I)ccc2F)CC[S@@](=O)(=NCC(F)(F)F)C1(C)C
InChIInChI=1S/C21H28F4IN3O3S/c1-18(2,3)32-17(30)28-16-19(4,5)33(31,27-12-21(23,24)25)10-9-20(6,29-16)14-11-13(26)7-8-15(14)22/h7-8,11H,9-10,12H2,1-6H3,(H,28,29,30)/t20-,33-/m0/s1
InChIKeyDNXODUCTDGTDOQ-KGMZSHBCSA-N
XLogP5.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid
CID 122575087
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,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-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
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-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate
CID 58376930
4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
CID 86715897
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(I)ccc2F)CC[S@@](=O)(=NCC(F)(F)F)C1(C)C.
What is the InChIKey of 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?
The InChIKey is DNXODUCTDGTDOQ-KGMZSHBCSA-N. The full InChI is InChI=1S/C21H28F4IN3O3S/c1-18(2,3)32-17(30)28-16-19(4,5)33(31,27-12-21(23,24)25)10-9-20(6,29-16)14-11-13(26)7-8-15(14)22/h7-8,11H,9-10,12H2,1-6H3,(H,28,29,30)/t20-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.44 g/mol, XLogP of 5.78, 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,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 is sourced from PubChem (CID 155155883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).