5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C25H23N7O2S — CID 95920696

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc4cc(C)nc(N5CCc6ccccc6C5)n4c3=O)n2)cc1
InChIInChI=1S/C25H23N7O2S/c1-16-13-21-28-31(15-22-27-23(29-34-22)18-7-9-20(35-2)10-8-18)25(33)32(21)24(26-16)30-12-11-17-5-3-4-6-19(17)14-30/h3-10,13H,11-12,14-15H2,1-2H3
InChIKeyXYLQIHPAJRFYTB-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.58
Rot. Bonds5

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95920696) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95920696
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCSc1ccc(-c2noc(Cn3nc4cc(C)nc(N5CCc6ccccc6C5)n4c3=O)n2)cc1
InChIInChI=1S/C25H23N7O2S/c1-16-13-21-28-31(15-22-27-23(29-34-22)18-7-9-20(35-2)10-8-18)25(33)32(21)24(26-16)30-12-11-17-5-3-4-6-19(17)14-30/h3-10,13H,11-12,14-15H2,1-2H3
InChIKeyXYLQIHPAJRFYTB-UHFFFAOYSA-N
XLogP3.58
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919975
7-methyl-5-(3-methylanilino)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920835
5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920721
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920684
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
3-(4-methylsulfanylphenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 46859002
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077354
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 46923403
5-(4-fluoroanilino)-7-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920724
2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921449

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95920696) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CSc1ccc(-c2noc(Cn3nc4cc(C)nc(N5CCc6ccccc6C5)n4c3=O)n2)cc1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XYLQIHPAJRFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-16-13-21-28-31(15-22-27-23(29-34-22)18-7-9-20(35-2)10-8-18)25(33)32(21)24(26-16)30-12-11-17-5-3-4-6-19(17)14-30/h3-10,13H,11-12,14-15H2,1-2H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 485.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95920696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).