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

C17H19FN4OS — CID 57415496

IUPAC(4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccnn4C)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C17H19FN4OS/c1-10-13-8-24-16(19)21-17(13,9-23-10)12-7-11(3-4-14(12)18)15-5-6-20-22(15)2/h3-7,10,13H,8-9H2,1-2H3,(H2,19,21)/t10-,13-,17-/m1/s1
InChIKeyVOYWFDYXOBXCQI-OMXAPOSASA-N
MW346.43 g/mol
LogP2.52
Rot. Bonds2

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

(4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415496) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)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-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415496
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name(4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4ccnn4C)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C17H19FN4OS/c1-10-13-8-24-16(19)21-17(13,9-23-10)12-7-11(3-4-14(12)18)15-5-6-20-22(15)2/h3-7,10,13H,8-9H2,1-2H3,(H2,19,21)/t10-,13-,17-/m1/s1
InChIKeyVOYWFDYXOBXCQI-OMXAPOSASA-N
XLogP2.52
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4ar,6r,8as)-8a-(2,4-Difluorophenyl)-6-(1-Methyl-1h-Pyrazol-4-Yl)-4,4a,5,6,8,8a-Hexahydropyrano[3,4-D][1,3]thiazin-2-Amine
CID 72547320
(4S,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-(fluoromethyl)-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343365
(4R,4aR,6R,8aS)-8a-(2,4-Difluorophenyl)-4-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 86343366
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-3-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 72547318
(4aR,6R,8aS)-6-(1-cyclopropylpyrazol-3-yl)-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 72547571
(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 74762656
(4aR*,6R*,8aS*)-8a-[2-fluoro-5-({[(2R)-1-methoxypropan-2-yl]amino}methyl)phenyl]-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 76281577
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343529
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343722
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343724
3-[(4aR,6R)-2-amino-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorobenzonitrile
CID 90369187
(4aS,5R,7aS)-7a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415493

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)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-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415496) is (4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)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-methylpyrazol-3-yl)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-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4ccnn4C)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is VOYWFDYXOBXCQI-OMXAPOSASA-N. The full InChI is InChI=1S/C17H19FN4OS/c1-10-13-8-24-16(19)21-17(13,9-23-10)12-7-11(3-4-14(12)18)15-5-6-20-22(15)2/h3-7,10,13H,8-9H2,1-2H3,(H2,19,21)/t10-,13-,17-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 346.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).