6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one

C24H26N4O5S — CID 50824736

IUPAC6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc32)no1
InChIInChI=1S/C24H26N4O5S/c1-17-25-23(26-33-17)15-28-21-14-20(7-8-22(21)32-16-24(28)29)34(30,31)27-11-9-19(10-12-27)13-18-5-3-2-4-6-18/h2-8,14,19H,9-13,15-16H2,1H3
InChIKeyJDCYHQXDEDLIJR-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.95
Rot. Bonds6

About 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one

6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 50824736) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID50824736
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc32)no1
InChIInChI=1S/C24H26N4O5S/c1-17-25-23(26-33-17)15-28-21-14-20(7-8-22(21)32-16-24(28)29)34(30,31)27-11-9-19(10-12-27)13-18-5-3-2-4-6-18/h2-8,14,19H,9-13,15-16H2,1H3
InChIKeyJDCYHQXDEDLIJR-UHFFFAOYSA-N
XLogP2.95
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824563
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 50824764
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824710
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide
CID 94091203
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
CID 50824491
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 98209013
N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824775
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
CID 95917189
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
8-(4-benzylpiperidin-1-yl)sulfonyl-4H-chromeno[3,4-d][1,2]oxazole
CID 46394757

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one (CID 50824736) is 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one is Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc32)no1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is JDCYHQXDEDLIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-17-25-23(26-33-17)15-28-21-14-20(7-8-22(21)32-16-24(28)29)34(30,31)27-11-9-19(10-12-27)13-18-5-3-2-4-6-18/h2-8,14,19H,9-13,15-16H2,1H3.
What are the key properties of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 482.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).