(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C19H19F2N3OS — CID 86343339

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccn1
InChIInChI=1S/C19H19F2N3OS/c1-11-6-12(4-5-23-11)17-7-13-9-26-18(22)24-19(13,10-25-17)15-3-2-14(20)8-16(15)21/h2-6,8,13,17H,7,9-10H2,1H3,(H2,22,24)/t13-,17+,19-/m0/s1
InChIKeyXKJDNQQRKWLMAK-IRWQIABSSA-N
MW375.44 g/mol
LogP3.70
Rot. Bonds2

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343339) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343339
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccn1
InChIInChI=1S/C19H19F2N3OS/c1-11-6-12(4-5-23-11)17-7-13-9-26-18(22)24-19(13,10-25-17)15-3-2-14(20)8-16(15)21/h2-6,8,13,17H,7,9-10H2,1H3,(H2,22,24)/t13-,17+,19-/m0/s1
InChIKeyXKJDNQQRKWLMAK-IRWQIABSSA-N
XLogP3.70
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343339) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)ccn1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is XKJDNQQRKWLMAK-IRWQIABSSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c1-11-6-12(4-5-23-11)17-7-13-9-26-18(22)24-19(13,10-25-17)15-3-2-14(20)8-16(15)21/h2-6,8,13,17H,7,9-10H2,1H3,(H2,22,24)/t13-,17+,19-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 375.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).