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

C25H28N4O5S — CID 50824485

IUPAC6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc32)no1
InChIInChI=1S/C25H28N4O5S/c1-2-24-26-23(27-34-24)16-29-21-15-20(8-9-22(21)33-17-25(29)30)35(31,32)28-12-10-19(11-13-28)14-18-6-4-3-5-7-18/h3-9,15,19H,2,10-14,16-17H2,1H3
InChIKeyCAYXZQJOHPFJFX-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.20
Rot. Bonds7

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

6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 50824485) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID50824485
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc32)no1
InChIInChI=1S/C25H28N4O5S/c1-2-24-26-23(27-34-24)16-29-21-15-20(8-9-22(21)33-17-25(29)30)35(31,32)28-12-10-19(11-13-28)14-18-6-4-3-5-7-18/h3-9,15,19H,2,10-14,16-17H2,1H3
InChIKeyCAYXZQJOHPFJFX-UHFFFAOYSA-N
XLogP3.20
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one (CID 50824485) is 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-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-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one is CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc32)no1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is CAYXZQJOHPFJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-2-24-26-23(27-34-24)16-29-21-15-20(8-9-22(21)33-17-25(29)30)35(31,32)28-12-10-19(11-13-28)14-18-6-4-3-5-7-18/h3-9,15,19H,2,10-14,16-17H2,1H3.
What are the key properties of 6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one?
6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 496.59 g/mol, XLogP of 3.20, 7 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-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).