N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine

C16H24N2O2S — CID 70840874

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine
SMILESCC1(C2=CCOCC2)OCN=C(N[C@H]2C[C@@H]3CC[C@H]2C3)S1
InChIInChI=1S/C16H24N2O2S/c1-16(13-4-6-19-7-5-13)20-10-17-15(21-16)18-14-9-11-2-3-12(14)8-11/h4,11-12,14H,2-3,5-10H2,1H3,(H,17,18)/t11-,12+,14+,16?/m1/s1
InChIKeyAHUPQPMERZZIJY-QGMJHHGUSA-N
MW308.45 g/mol
LogP2.90
Rot. Bonds2

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine (PubChem CID 70840874) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine
PubChem CID70840874
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine
SMILESCC1(C2=CCOCC2)OCN=C(N[C@H]2C[C@@H]3CC[C@H]2C3)S1
InChIInChI=1S/C16H24N2O2S/c1-16(13-4-6-19-7-5-13)20-10-17-15(21-16)18-14-9-11-2-3-12(14)8-11/h4,11-12,14H,2-3,5-10H2,1H3,(H,17,18)/t11-,12+,14+,16?/m1/s1
InChIKeyAHUPQPMERZZIJY-QGMJHHGUSA-N
XLogP2.90
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine (CID 70840874) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine is CC1(C2=CCOCC2)OCN=C(N[C@H]2C[C@@H]3CC[C@H]2C3)S1.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine?
The InChIKey is AHUPQPMERZZIJY-QGMJHHGUSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(13-4-6-19-7-5-13)20-10-17-15(21-16)18-14-9-11-2-3-12(14)8-11/h4,11-12,14H,2-3,5-10H2,1H3,(H,17,18)/t11-,12+,14+,16?/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine has a molecular weight of 308.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-6H-1,3,5-oxathiazin-4-amine is sourced from PubChem (CID 70840874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).