1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C21H18N8O2S — CID 142421706

IUPAC1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7ncsc7c6)CC54)no3)c(=O)c21
InChIInChI=1S/C21H18N8O2S/c1-27-8-22-20-18(27)21(30)29(9-23-20)7-16-25-19(26-31-16)17-12-5-28(6-13(12)17)11-2-3-14-15(4-11)32-10-24-14/h2-4,8-10,12-13,17H,5-7H2,1H3
InChIKeyCEHXVBLLORENHV-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.02
Rot. Bonds4

About 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421706) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421706
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7ncsc7c6)CC54)no3)c(=O)c21
InChIInChI=1S/C21H18N8O2S/c1-27-8-22-20-18(27)21(30)29(9-23-20)7-16-25-19(26-31-16)17-12-5-28(6-13(12)17)11-2-3-14-15(4-11)32-10-24-14/h2-4,8-10,12-13,17H,5-7H2,1H3
InChIKeyCEHXVBLLORENHV-UHFFFAOYSA-N
XLogP2.02
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421706) is 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7ncsc7c6)CC54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is CEHXVBLLORENHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c1-27-8-22-20-18(27)21(30)29(9-23-20)7-16-25-19(26-31-16)17-12-5-28(6-13(12)17)11-2-3-14-15(4-11)32-10-24-14/h2-4,8-10,12-13,17H,5-7H2,1H3.
What are the key properties of 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 446.50 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(1,3-benzothiazol-6-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).