tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H29BrF4N2O5S — CID 67217688

IUPACtert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(c3cc(Br)ccc3F)COC(C(F)(F)F)CC2CS1
InChIInChI=1S/C24H29BrF4N2O5S/c1-21(2,3)35-19(32)31(20(33)36-22(4,5)6)18-30-23(15-10-14(25)7-8-16(15)26)12-34-17(24(27,28)29)9-13(23)11-37-18/h7-8,10,13,17H,9,11-12H2,1-6H3
InChIKeyJIDMJDUHMOYUPJ-UHFFFAOYSA-N
MW613.47 g/mol
LogP7.03
Rot. Bonds1

About tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67217688) has the molecular formula C24H29BrF4N2O5S and a molecular weight of 613.47 g/mol. Its IUPAC name is tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID67217688
Molecular FormulaC24H29BrF4N2O5S
Molecular Weight613.47 g/mol
Exact Mass612.09
IUPAC Nametert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(c3cc(Br)ccc3F)COC(C(F)(F)F)CC2CS1
InChIInChI=1S/C24H29BrF4N2O5S/c1-21(2,3)35-19(32)31(20(33)36-22(4,5)6)18-30-23(15-10-14(25)7-8-16(15)26)12-34-17(24(27,28)29)9-13(23)11-37-18/h7-8,10,13,17H,9,11-12H2,1-6H3
InChIKeyJIDMJDUHMOYUPJ-UHFFFAOYSA-N
XLogP7.03
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.47
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67217688) is tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(c3cc(Br)ccc3F)COC(C(F)(F)F)CC2CS1.
What is the InChIKey of tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JIDMJDUHMOYUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrF4N2O5S/c1-21(2,3)35-19(32)31(20(33)36-22(4,5)6)18-30-23(15-10-14(25)7-8-16(15)26)12-34-17(24(27,28)29)9-13(23)11-37-18/h7-8,10,13,17H,9,11-12H2,1-6H3.
What are the key properties of tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 613.47 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67217688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).