(4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C19H20FN3O2S — CID 57415614

IUPAC(4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cccc(-c2ccc(F)c([C@]34CO[C@H](C)[C@H]3CSC(N)=N4)c2)n1
InChIInChI=1S/C19H20FN3O2S/c1-11-14-9-26-18(21)23-19(14,10-25-11)13-8-12(6-7-15(13)20)16-4-3-5-17(22-16)24-2/h3-8,11,14H,9-10H2,1-2H3,(H2,21,23)/t11-,14-,19-/m1/s1
InChIKeySESSRQRGVGGUOX-FRGNPEFRSA-N
MW373.45 g/mol
LogP3.19
Rot. Bonds3

About (4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415614) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415614
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name(4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cccc(-c2ccc(F)c([C@]34CO[C@H](C)[C@H]3CSC(N)=N4)c2)n1
InChIInChI=1S/C19H20FN3O2S/c1-11-14-9-26-18(21)23-19(14,10-25-11)13-8-12(6-7-15(13)20)16-4-3-5-17(22-16)24-2/h3-8,11,14H,9-10H2,1-2H3,(H2,21,23)/t11-,14-,19-/m1/s1
InChIKeySESSRQRGVGGUOX-FRGNPEFRSA-N
XLogP3.19
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415614) is (4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is COc1cccc(-c2ccc(F)c([C@]34CO[C@H](C)[C@H]3CSC(N)=N4)c2)n1.
What is the InChIKey of (4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is SESSRQRGVGGUOX-FRGNPEFRSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-11-14-9-26-18(21)23-19(14,10-25-11)13-8-12(6-7-15(13)20)16-4-3-5-17(22-16)24-2/h3-8,11,14H,9-10H2,1-2H3,(H2,21,23)/t11-,14-,19-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 373.45 g/mol, XLogP of 3.19, 3 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-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).