(4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C19H23F2N5O2S2 — CID 121368281

IUPAC(4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cc(OC(F)F)cnc1CNc1csc([C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n1
InChIInChI=1S/C19H23F2N5O2S2/c1-10-3-13(28-17(20)21)5-23-14(10)6-24-15-8-29-16(25-15)19-9-27-11(2)4-12(19)7-30-18(22)26-19/h3,5,8,11-12,17,24H,4,6-7,9H2,1-2H3,(H2,22,26)/t11-,12-,19-/m0/s1
InChIKeyJDLKJYJOHDSYLD-ZKTNFTSUSA-N
MW455.56 g/mol
LogP3.74
Rot. Bonds6

About (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 121368281) has the molecular formula C19H23F2N5O2S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID121368281
Molecular FormulaC19H23F2N5O2S2
Molecular Weight455.56 g/mol
Exact Mass455.13
IUPAC Name(4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cc(OC(F)F)cnc1CNc1csc([C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n1
InChIInChI=1S/C19H23F2N5O2S2/c1-10-3-13(28-17(20)21)5-23-14(10)6-24-15-8-29-16(25-15)19-9-27-11(2)4-12(19)7-30-18(22)26-19/h3,5,8,11-12,17,24H,4,6-7,9H2,1-2H3,(H2,22,26)/t11-,12-,19-/m0/s1
InChIKeyJDLKJYJOHDSYLD-ZKTNFTSUSA-N
XLogP3.74
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-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,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 121368281) is (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cc1cc(OC(F)F)cnc1CNc1csc([C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n1.
What is the InChIKey of (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is JDLKJYJOHDSYLD-ZKTNFTSUSA-N. The full InChI is InChI=1S/C19H23F2N5O2S2/c1-10-3-13(28-17(20)21)5-23-14(10)6-24-15-8-29-16(25-15)19-9-27-11(2)4-12(19)7-30-18(22)26-19/h3,5,8,11-12,17,24H,4,6-7,9H2,1-2H3,(H2,22,26)/t11-,12-,19-/m0/s1.
What are the key properties of (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 455.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-8a-[4-[[5-(difluoromethoxy)-3-methyl-2-pyridinyl]methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 121368281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).