[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate

C15H20N6O2S — CID 163725028

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate
SMILESC/N=C(/Nc1nc2c(OC)ncnc2s1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H20N6O2S/c1-16-14(23-10-7-21-5-3-9(10)4-6-21)20-15-19-11-12(22-2)17-8-18-13(11)24-15/h8-10H,3-7H2,1-2H3,(H,16,19,20)/t10-/m0/s1
InChIKeyKUVIMLPMUMDFCV-JTQLQIEISA-N
MW348.43 g/mol
LogP1.60
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate (PubChem CID 163725028) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate
PubChem CID163725028
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate
SMILESC/N=C(/Nc1nc2c(OC)ncnc2s1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H20N6O2S/c1-16-14(23-10-7-21-5-3-9(10)4-6-21)20-15-19-11-12(22-2)17-8-18-13(11)24-15/h8-10H,3-7H2,1-2H3,(H,16,19,20)/t10-/m0/s1
InChIKeyKUVIMLPMUMDFCV-JTQLQIEISA-N
XLogP1.60
TPSA84.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate (CID 163725028) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate is C/N=C(/Nc1nc2c(OC)ncnc2s1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate?
The InChIKey is KUVIMLPMUMDFCV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-16-14(23-10-7-21-5-3-9(10)4-6-21)20-15-19-11-12(22-2)17-8-18-13(11)24-15/h8-10H,3-7H2,1-2H3,(H,16,19,20)/t10-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate has a molecular weight of 348.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N'-methylcarbamimidate is sourced from PubChem (CID 163725028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).