tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate

C17H20BrFN2O3S — CID 135137348

IUPACtert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(Br)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C17H20BrFN2O3S/c1-16(2,3)24-15(22)20-14-21-17(9-23-7-10(17)8-25-14)12-6-11(18)4-5-13(12)19/h4-6,10H,7-9H2,1-3H3,(H,20,21,22)/t10-,17-/m0/s1
InChIKeyPSBKOBLKAGWZSG-BTDLBPIBSA-N
MW431.33 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 135137348) has the molecular formula C17H20BrFN2O3S and a molecular weight of 431.33 g/mol. Its IUPAC name is tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID135137348
Molecular FormulaC17H20BrFN2O3S
Molecular Weight431.33 g/mol
Exact Mass430.04
IUPAC Nametert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(Br)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C17H20BrFN2O3S/c1-16(2,3)24-15(22)20-14-21-17(9-23-7-10(17)8-25-14)12-6-11(18)4-5-13(12)19/h4-6,10H,7-9H2,1-3H3,(H,20,21,22)/t10-,17-/m0/s1
InChIKeyPSBKOBLKAGWZSG-BTDLBPIBSA-N
XLogP4.06
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
CID 71084823
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116
tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 90986293
tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 158165593
(4aR,7aR)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine;(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-2-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazine
CID 160576461
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate (CID 135137348) is tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(Br)ccc3F)COC[C@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is PSBKOBLKAGWZSG-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H20BrFN2O3S/c1-16(2,3)24-15(22)20-14-21-17(9-23-7-10(17)8-25-14)12-6-11(18)4-5-13(12)19/h4-6,10H,7-9H2,1-3H3,(H,20,21,22)/t10-,17-/m0/s1.
What are the key properties of tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 431.33 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 135137348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).