3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C22H26N8O2 — CID 133337620

IUPAC3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)n1
InChIInChI=1S/C22H26N8O2/c1-16(31-2)21-26-19(32-27-21)14-28-9-6-10-29(12-11-28)20-13-18(17-7-4-3-5-8-17)25-22-23-15-24-30(20)22/h3-5,7-8,13,15-16H,6,9-12,14H2,1-2H3
InChIKeyFPRXHVFXGNWHSX-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.59
Rot. Bonds6

About 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 133337620) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID133337620
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)n1
InChIInChI=1S/C22H26N8O2/c1-16(31-2)21-26-19(32-27-21)14-28-9-6-10-29(12-11-28)20-13-18(17-7-4-3-5-8-17)25-22-23-15-24-30(20)22/h3-5,7-8,13,15-16H,6,9-12,14H2,1-2H3
InChIKeyFPRXHVFXGNWHSX-UHFFFAOYSA-N
XLogP2.59
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 133337620) is 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is COC(C)c1noc(CN2CCCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)n1.
What is the InChIKey of 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is FPRXHVFXGNWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-16(31-2)21-26-19(32-27-21)14-28-9-6-10-29(12-11-28)20-13-18(17-7-4-3-5-8-17)25-22-23-15-24-30(20)22/h3-5,7-8,13,15-16H,6,9-12,14H2,1-2H3.
What are the key properties of 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 434.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-5-[[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133337620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).