2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C31H37N5O5S — CID 135769490

IUPAC2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C31H37N5O5S/c1-5-21(6-2)30-32-20(4)27-31(38)33-29(34-36(27)30)25-19-24(13-14-26(25)41-7-3)42(39,40)35-17-15-23(16-18-35)28(37)22-11-9-8-10-12-22/h8-14,19,21,23H,5-7,15-18H2,1-4H3,(H,33,34,38)
InChIKeyXMSYKNUERHILCV-UHFFFAOYSA-N
MW591.73 g/mol
LogP4.98
Rot. Bonds10

About 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769490) has the molecular formula C31H37N5O5S and a molecular weight of 591.73 g/mol. Its IUPAC name is 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135769490
Molecular FormulaC31H37N5O5S
Molecular Weight591.73 g/mol
Exact Mass591.25
IUPAC Name2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C31H37N5O5S/c1-5-21(6-2)30-32-20(4)27-31(38)33-29(34-36(27)30)25-19-24(13-14-26(25)41-7-3)42(39,40)35-17-15-23(16-18-35)28(37)22-11-9-8-10-12-22/h8-14,19,21,23H,5-7,15-18H2,1-4H3,(H,33,34,38)
InChIKeyXMSYKNUERHILCV-UHFFFAOYSA-N
XLogP4.98
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135552965
2-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769472
2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769496
N-(1,1-dihydroxyethyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 139916571
ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate
CID 135769848
4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769686
2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135444735
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769894
4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135738380
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
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
4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769679

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769490) is 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is XMSYKNUERHILCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5S/c1-5-21(6-2)30-32-20(4)27-31(38)33-29(34-36(27)30)25-19-24(13-14-26(25)41-7-3)42(39,40)35-17-15-23(16-18-35)28(37)22-11-9-8-10-12-22/h8-14,19,21,23H,5-7,15-18H2,1-4H3,(H,33,34,38).
What are the key properties of 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 591.73 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).