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

C22H19N7O2S — CID 159002019

IUPAC1-[[3-[3-(1-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7sccc7c6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H19N7O2S/c1-27-10-23-21-19(27)22(30)29(11-24-21)9-17-25-20(26-31-17)18-14-7-28(8-15(14)18)13-2-3-16-12(6-13)4-5-32-16/h2-6,10-11,14-15,18H,7-9H2,1H3
InChIKeyXCSDHHFPFQORKU-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.63
Rot. Bonds4

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

1-[[3-[3-(1-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 159002019) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[[3-[3-(1-benzothiophen-5-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-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID159002019
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name1-[[3-[3-(1-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7sccc7c6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H19N7O2S/c1-27-10-23-21-19(27)22(30)29(11-24-21)9-17-25-20(26-31-17)18-14-7-28(8-15(14)18)13-2-3-16-12(6-13)4-5-32-16/h2-6,10-11,14-15,18H,7-9H2,1H3
InChIKeyXCSDHHFPFQORKU-UHFFFAOYSA-N
XLogP2.63
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[[3-[3-(1-benzothiophen-5-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-benzothiophen-5-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-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 159002019) is 1-[[3-[3-(1-benzothiophen-5-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-benzothiophen-5-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-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7sccc7c6)CC54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[3-(1-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is XCSDHHFPFQORKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-27-10-23-21-19(27)22(30)29(11-24-21)9-17-25-20(26-31-17)18-14-7-28(8-15(14)18)13-2-3-16-12(6-13)4-5-32-16/h2-6,10-11,14-15,18H,7-9H2,1H3.
What are the key properties of 1-[[3-[3-(1-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[3-(1-benzothiophen-5-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 445.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(1-benzothiophen-5-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 159002019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).