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

C17H20N4O6S — CID 50824765

IUPAC4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)no1
InChIInChI=1S/C17H20N4O6S/c1-2-16-18-15(19-27-16)10-21-13-9-12(3-4-14(13)26-11-17(21)22)28(23,24)20-5-7-25-8-6-20/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyPNVIGRATDYDPMK-UHFFFAOYSA-N
MW408.44 g/mol
LogP0.58
Rot. Bonds5

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

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one (PubChem CID 50824765) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
PubChem CID50824765
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)no1
InChIInChI=1S/C17H20N4O6S/c1-2-16-18-15(19-27-16)10-21-13-9-12(3-4-14(13)26-11-17(21)22)28(23,24)20-5-7-25-8-6-20/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyPNVIGRATDYDPMK-UHFFFAOYSA-N
XLogP0.58
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one (CID 50824765) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one is CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)no1.
What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
The InChIKey is PNVIGRATDYDPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-2-16-18-15(19-27-16)10-21-13-9-12(3-4-14(13)26-11-17(21)22)28(23,24)20-5-7-25-8-6-20/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one?
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one has a molecular weight of 408.44 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).