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

C17H20BF3N6O4S — CID 145279867

IUPACN-[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
SMILESCOc1cnc(C(=O)Nc2csc(C34COCCC3COC(N)=N4)n2)c(C)n1.FB(F)F
InChIInChI=1S/C17H20N6O4S.BF3/c1-9-13(19-5-12(20-9)25-2)14(24)21-11-7-28-15(22-11)17-8-26-4-3-10(17)6-27-16(18)23-17;2-1(3)4/h5,7,10H,3-4,6,8H2,1-2H3,(H2,18,23)(H,21,24);
InChIKeyUGZJDHTVRDUDCP-UHFFFAOYSA-N
MW472.26 g/mol
LogP1.96
Rot. Bonds4

About 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

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 (PubChem CID 145279867) has the molecular formula C17H20BF3N6O4S and a molecular weight of 472.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145279867
Molecular FormulaC17H20BF3N6O4S
Molecular Weight472.26 g/mol
Exact Mass472.13
IUPAC NameN-[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
SMILESCOc1cnc(C(=O)Nc2csc(C34COCCC3COC(N)=N4)n2)c(C)n1.FB(F)F
InChIInChI=1S/C17H20N6O4S.BF3/c1-9-13(19-5-12(20-9)25-2)14(24)21-11-7-28-15(22-11)17-8-26-4-3-10(17)6-27-16(18)23-17;2-1(3)4/h5,7,10H,3-4,6,8H2,1-2H3,(H2,18,23)(H,21,24);
InChIKeyUGZJDHTVRDUDCP-UHFFFAOYSA-N
XLogP1.96
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
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-[(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-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-1,3-thiazol-4-yl]-5-(trifluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942364
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-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 144942335
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-[(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]-5-(difluoromethoxy)pyrimidine-2-carboxamide
CID 118435630
N-[2-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-1,3-thiazol-4-yl]-5-(2,2-difluoroethoxy)pyrazine-2-carboxamide
CID 123916988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(C(=O)Nc2csc(C34COCCC3COC(N)=N4)n2)c(C)n1.FB(F)F.
What is the InChIKey of 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?
The InChIKey is UGZJDHTVRDUDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S.BF3/c1-9-13(19-5-12(20-9)25-2)14(24)21-11-7-28-15(22-11)17-8-26-4-3-10(17)6-27-16(18)23-17;2-1(3)4/h5,7,10H,3-4,6,8H2,1-2H3,(H2,18,23)(H,21,24);.
What are the key properties of 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?
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 has a molecular weight of 472.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145279867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).