8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

C26H36N6O4S — CID 135544363

IUPAC8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(C3CCCC3)nc(CC)n2c(=O)[nH]1
InChIInChI=1S/C26H36N6O4S/c1-4-22-27-23(18-9-7-8-10-18)25-28-24(29-26(33)32(22)25)20-17-19(11-12-21(20)36-6-3)37(34,35)31-15-13-30(5-2)14-16-31/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,28,29,33)
InChIKeyUOQYVXXDYCRYSZ-UHFFFAOYSA-N
MW528.68 g/mol
LogP3.03
Rot. Bonds8

About 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135544363) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID135544363
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(C3CCCC3)nc(CC)n2c(=O)[nH]1
InChIInChI=1S/C26H36N6O4S/c1-4-22-27-23(18-9-7-8-10-18)25-28-24(29-26(33)32(22)25)20-17-19(11-12-21(20)36-6-3)37(34,35)31-15-13-30(5-2)14-16-31/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,28,29,33)
InChIKeyUOQYVXXDYCRYSZ-UHFFFAOYSA-N
XLogP3.03
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;8-cyclopentyl-2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;8-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 157279735
3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 135730228
3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 135730236
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135730253
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one
CID 137028735
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073052
ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
CID 135769850
2-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
CID 90937483
7-cyclopentyl-2-[2-ethoxy-5-[4-(2-oxoethenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 139916567
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (CID 135544363) is 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(C3CCCC3)nc(CC)n2c(=O)[nH]1.
What is the InChIKey of 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is UOQYVXXDYCRYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-4-22-27-23(18-9-7-8-10-18)25-28-24(29-26(33)32(22)25)20-17-19(11-12-21(20)36-6-3)37(34,35)31-15-13-30(5-2)14-16-31/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,28,29,33).
What are the key properties of 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 528.68 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135544363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).