(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

C25H25Br2F2N3O2S2 — CID 160576461

IUPAC(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
SMILESCC1=N[C@@]2(c3cc(Br)ccc3F)COC[C@H]2CS1.NC1=N[C@]2(c3cc(Br)ccc3F)COC[C@@H]2CS1
InChIInChI=1S/C13H13BrFNOS.C12H12BrFN2OS/c1-8-16-13(7-17-5-9(13)6-18-8)11-4-10(14)2-3-12(11)15;13-8-1-2-10(14)9(3-8)12-6-17-4-7(12)5-18-11(15)16-12/h2-4,9H,5-7H2,1H3;1-3,7H,4-6H2,(H2,15,16)/t9-,13-;7-,12-/m01/s1
InChIKeyRBFGSWCOKPBRLJ-WMIIEELBSA-N
MW661.43 g/mol
LogP6.09
Rot. Bonds2

About (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

(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 (PubChem CID 160576461) has the molecular formula C25H25Br2F2N3O2S2 and a molecular weight of 661.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160576461
Molecular FormulaC25H25Br2F2N3O2S2
Molecular Weight661.43 g/mol
Exact Mass658.97
IUPAC Name(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
SMILESCC1=N[C@@]2(c3cc(Br)ccc3F)COC[C@H]2CS1.NC1=N[C@]2(c3cc(Br)ccc3F)COC[C@@H]2CS1
InChIInChI=1S/C13H13BrFNOS.C12H12BrFN2OS/c1-8-16-13(7-17-5-9(13)6-18-8)11-4-10(14)2-3-12(11)15;13-8-1-2-10(14)9(3-8)12-6-17-4-7(12)5-18-11(15)16-12/h2-4,9H,5-7H2,1H3;1-3,7H,4-6H2,(H2,15,16)/t9-,13-;7-,12-/m01/s1
InChIKeyRBFGSWCOKPBRLJ-WMIIEELBSA-N
XLogP6.09
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(4aS,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 50903138
7a-(3-bromo-4-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 122658643
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
8a-(5-bromo-2,4-difluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 154508638
(4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 58102213
7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 66861535
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;fluoromethane
CID 143968450
(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 70227755
N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
(4aS,8aR)-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71277796
8a-(2,4-difluorophenyl)-2-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine
CID 144649600

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=N[C@@]2(c3cc(Br)ccc3F)COC[C@H]2CS1.NC1=N[C@]2(c3cc(Br)ccc3F)COC[C@@H]2CS1.
What is the InChIKey of (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?
The InChIKey is RBFGSWCOKPBRLJ-WMIIEELBSA-N. The full InChI is InChI=1S/C13H13BrFNOS.C12H12BrFN2OS/c1-8-16-13(7-17-5-9(13)6-18-8)11-4-10(14)2-3-12(11)15;13-8-1-2-10(14)9(3-8)12-6-17-4-7(12)5-18-11(15)16-12/h2-4,9H,5-7H2,1H3;1-3,7H,4-6H2,(H2,15,16)/t9-,13-;7-,12-/m01/s1.
What are the key properties of (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?
(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 has a molecular weight of 661.43 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160576461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).