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

C19H19FN2OS — CID 57415245

IUPAC(4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccccc4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C19H19FN2OS/c1-12-16-10-24-18(21)22-19(16,11-23-12)15-9-14(7-8-17(15)20)13-5-3-2-4-6-13/h2-9,12,16H,10-11H2,1H3,(H2,21,22)/t12-,16-,19-/m1/s1
InChIKeyRHVMGOVOCZGRSG-SMNXXWJPSA-N
MW342.44 g/mol
LogP3.78
Rot. Bonds2

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

(4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415245) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-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-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415245
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC Name(4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccccc4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C19H19FN2OS/c1-12-16-10-24-18(21)22-19(16,11-23-12)15-9-14(7-8-17(15)20)13-5-3-2-4-6-13/h2-9,12,16H,10-11H2,1H3,(H2,21,22)/t12-,16-,19-/m1/s1
InChIKeyRHVMGOVOCZGRSG-SMNXXWJPSA-N
XLogP3.78
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-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-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415245) is (4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4ccccc4)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is RHVMGOVOCZGRSG-SMNXXWJPSA-N. The full InChI is InChI=1S/C19H19FN2OS/c1-12-16-10-24-18(21)22-19(16,11-23-12)15-9-14(7-8-17(15)20)13-5-3-2-4-6-13/h2-9,12,16H,10-11H2,1H3,(H2,21,22)/t12-,16-,19-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-(2-fluoro-5-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 342.44 g/mol, XLogP of 3.78, 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-phenylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).