4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one

C18H22N4O5S — CID 50824764

IUPAC4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)no1
InChIInChI=1S/C18H22N4O5S/c1-2-17-19-16(20-27-17)11-22-14-10-13(6-7-15(14)26-12-18(22)23)28(24,25)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyOUKUQOYTEOCLIC-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.73
Rot. Bonds5

About 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one (PubChem CID 50824764) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
PubChem CID50824764
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)no1
InChIInChI=1S/C18H22N4O5S/c1-2-17-19-16(20-27-17)11-22-14-10-13(6-7-15(14)26-12-18(22)23)28(24,25)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyOUKUQOYTEOCLIC-UHFFFAOYSA-N
XLogP1.73
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one with MolForge

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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-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 53106615
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824721
N-(2,5-difluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824521
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824710
6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
CID 50824736
N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 95085382
ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate
CID 95085388
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-ethyl-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 100830352
N-cyclohexyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824555

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one (CID 50824764) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one is CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)no1.
What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
The InChIKey is OUKUQOYTEOCLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-17-19-16(20-27-17)11-22-14-10-13(6-7-15(14)26-12-18(22)23)28(24,25)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9,11-12H2,1H3.
What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one has a molecular weight of 406.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).