(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C19H18F2N2OS — CID 57415246

IUPAC(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccccc4F)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C19H18F2N2OS/c1-11-15-9-25-18(22)23-19(15,10-24-11)14-8-12(6-7-17(14)21)13-4-2-3-5-16(13)20/h2-8,11,15H,9-10H2,1H3,(H2,22,23)/t11-,15-,19-/m1/s1
InChIKeyOEWKQKAXBPGBSW-PRIMNGNOSA-N
MW360.43 g/mol
LogP3.92
Rot. Bonds2

About (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415246) has the molecular formula C19H18F2N2OS and a molecular weight of 360.43 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415246
Molecular FormulaC19H18F2N2OS
Molecular Weight360.43 g/mol
Exact Mass360.11
IUPAC Name(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccccc4F)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C19H18F2N2OS/c1-11-15-9-25-18(22)23-19(15,10-24-11)14-8-12(6-7-17(14)21)13-4-2-3-5-16(13)20/h2-8,11,15H,9-10H2,1H3,(H2,22,23)/t11-,15-,19-/m1/s1
InChIKeyOEWKQKAXBPGBSW-PRIMNGNOSA-N
XLogP3.92
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415246) is (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4ccccc4F)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is OEWKQKAXBPGBSW-PRIMNGNOSA-N. The full InChI is InChI=1S/C19H18F2N2OS/c1-11-15-9-25-18(22)23-19(15,10-24-11)14-8-12(6-7-17(14)21)13-4-2-3-5-16(13)20/h2-8,11,15H,9-10H2,1H3,(H2,22,23)/t11-,15-,19-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 360.43 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluorophenyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).