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

C24H33N5O5S — CID 135552965

IUPAC2-[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
SMILESCCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C24H33N5O5S/c1-5-16(6-2)23-25-15(4)21-24(31)26-22(27-29(21)23)19-14-18(8-9-20(19)34-7-3)35(32,33)28-12-10-17(30)11-13-28/h8-9,14,16-17,30H,5-7,10-13H2,1-4H3,(H,26,27,31)
InChIKeyUGOCKXYPKYTPBT-UHFFFAOYSA-N
MW503.63 g/mol
LogP2.84
Rot. Bonds8

About 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

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 (PubChem CID 135552965) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135552965
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name2-[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
SMILESCCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C24H33N5O5S/c1-5-16(6-2)23-25-15(4)21-24(31)26-22(27-29(21)23)19-14-18(8-9-20(19)34-7-3)35(32,33)28-12-10-17(30)11-13-28/h8-9,14,16-17,30H,5-7,10-13H2,1-4H3,(H,26,27,31)
InChIKeyUGOCKXYPKYTPBT-UHFFFAOYSA-N
XLogP2.84
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-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
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
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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is UGOCKXYPKYTPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-5-16(6-2)23-25-15(4)21-24(31)26-22(27-29(21)23)19-14-18(8-9-20(19)34-7-3)35(32,33)28-12-10-17(30)11-13-28/h8-9,14,16-17,30H,5-7,10-13H2,1-4H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 503.63 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135552965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).