N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide

C17H17F2N5O2S2 — CID 118435529

IUPACN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(F)cc3F)cs2)CO1
InChIInChI=1S/C17H17F2N5O2S2/c1-8-2-9-5-28-16(20)24-17(9,7-26-8)15-23-12(6-27-15)22-14(25)13-11(19)3-10(18)4-21-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,20,24)(H,22,25)/t8-,9-,17-/m0/s1
InChIKeyKPPHBCMVHQAEJD-GSRNSYJJSA-N
MW425.49 g/mol
LogP2.75
Rot. Bonds3

About N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide

N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide (PubChem CID 118435529) has the molecular formula C17H17F2N5O2S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide
PubChem CID118435529
Molecular FormulaC17H17F2N5O2S2
Molecular Weight425.49 g/mol
Exact Mass425.08
IUPAC NameN-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(F)cc3F)cs2)CO1
InChIInChI=1S/C17H17F2N5O2S2/c1-8-2-9-5-28-16(20)24-17(9,7-26-8)15-23-12(6-27-15)22-14(25)13-11(19)3-10(18)4-21-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,20,24)(H,22,25)/t8-,9-,17-/m0/s1
InChIKeyKPPHBCMVHQAEJD-GSRNSYJJSA-N
XLogP2.75
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide?
The IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide (CID 118435529) is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide?
The canonical SMILES for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ncc(F)cc3F)cs2)CO1.
What is the InChIKey of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide?
The InChIKey is KPPHBCMVHQAEJD-GSRNSYJJSA-N. The full InChI is InChI=1S/C17H17F2N5O2S2/c1-8-2-9-5-28-16(20)24-17(9,7-26-8)15-23-12(6-27-15)22-14(25)13-11(19)3-10(18)4-21-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,20,24)(H,22,25)/t8-,9-,17-/m0/s1.
What are the key properties of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide?
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-3,5-difluoropyridine-2-carboxamide is sourced from PubChem (CID 118435529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).