4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one

C18H22N4O5S — CID 53106615

IUPAC4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CCCC4)c(C)cc32)no1
InChIInChI=1S/C18H22N4O5S/c1-3-17-19-16(20-27-17)10-22-13-8-12(2)15(9-14(13)26-11-18(22)23)28(24,25)21-6-4-5-7-21/h8-9H,3-7,10-11H2,1-2H3
InChIKeyFRSKOPDXGNIJKW-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.65
Rot. Bonds5

About 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one (PubChem CID 53106615) 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-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
PubChem CID53106615
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CCCC4)c(C)cc32)no1
InChIInChI=1S/C18H22N4O5S/c1-3-17-19-16(20-27-17)10-22-13-8-12(2)15(9-14(13)26-11-18(22)23)28(24,25)21-6-4-5-7-21/h8-9H,3-7,10-11H2,1-2H3
InChIKeyFRSKOPDXGNIJKW-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 50824764
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106637
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106579
N-(4-ethoxyphenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106612
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106673
N-(4-chloro-2-fluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106660
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-7-sulfonamide
CID 53106576
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824563
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one (CID 53106615) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one is CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CCCC4)c(C)cc32)no1.
What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
The InChIKey is FRSKOPDXGNIJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-3-17-19-16(20-27-17)10-22-13-8-12(2)15(9-14(13)26-11-18(22)23)28(24,25)21-6-4-5-7-21/h8-9H,3-7,10-11H2,1-2H3.
What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one?
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one has a molecular weight of 406.46 g/mol, XLogP of 1.65, 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-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 53106615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).