N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide

C19H17F3N6O3S — CID 140779943

IUPACN-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C(F)(F)F)C[C@H]3COC(N)=N4)n2)c(C)c1
InChIInChI=1S/C19H17F3N6O3S/c1-9-3-11(24-2)5-25-14(9)15(29)26-13-7-32-16(27-13)18-8-31-12(19(20,21)22)4-10(18)6-30-17(23)28-18/h3,5,7,10,12H,4,6,8H2,1H3,(H2,23,28)(H,26,29)/t10-,12+,18-/m0/s1
InChIKeyCZXUKXZTFAABIV-NMOXLHADSA-N
MW466.45 g/mol
LogP3.16
Rot. Bonds3

About N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide

N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide (PubChem CID 140779943) has the molecular formula C19H17F3N6O3S and a molecular weight of 466.45 g/mol. Its IUPAC name is N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide
PubChem CID140779943
Molecular FormulaC19H17F3N6O3S
Molecular Weight466.45 g/mol
Exact Mass466.10
IUPAC NameN-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C(F)(F)F)C[C@H]3COC(N)=N4)n2)c(C)c1
InChIInChI=1S/C19H17F3N6O3S/c1-9-3-11(24-2)5-25-14(9)15(29)26-13-7-32-16(27-13)18-8-31-12(19(20,21)22)4-10(18)6-30-17(23)28-18/h3,5,7,10,12H,4,6,8H2,1H3,(H2,23,28)(H,26,29)/t10-,12+,18-/m0/s1
InChIKeyCZXUKXZTFAABIV-NMOXLHADSA-N
XLogP3.16
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126715588
N-[2-[(4aS,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126735384
N-[2-[(4aS,6S,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-chloropyridine-2-carboxamide
CID 126715558
N-[2-[(8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126737557
N-[2-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl)-1,3-thiazol-4-yl]-5-methoxy-3-methylpyrazine-2-carboxamide;trifluoroborane
CID 145279867
N-[2-[(4aR,6R,8aR)-2-benzamido-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-chloropyridine-2-carboxamide
CID 126715640
N-[2-[2-benzamido-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126720450
N-[2-[(4aR,8aR)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]oxazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126715613
N-[2-[(8aS)-2-amino-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126731741
N-[2-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl)-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 145279845
N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide
CID 123290864
N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-(difluoromethyl)-4-methylpyrazole-3-carboxamide
CID 118435551

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide (CID 140779943) is N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C(F)(F)F)C[C@H]3COC(N)=N4)n2)c(C)c1.
What is the InChIKey of N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide?
The InChIKey is CZXUKXZTFAABIV-NMOXLHADSA-N. The full InChI is InChI=1S/C19H17F3N6O3S/c1-9-3-11(24-2)5-25-14(9)15(29)26-13-7-32-16(27-13)18-8-31-12(19(20,21)22)4-10(18)6-30-17(23)28-18/h3,5,7,10,12H,4,6,8H2,1H3,(H2,23,28)(H,26,29)/t10-,12+,18-/m0/s1.
What are the key properties of N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide?
N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 140779943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).