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

C18H22N4O5S — CID 53075538

IUPAC3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)no1
InChIInChI=1S/C18H22N4O5S/c1-3-17-19-16(20-27-17)11-22-14-5-4-13(10-15(14)26-18(22)23)28(24,25)21-8-6-12(2)7-9-21/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyRBXODOOJSQFPBQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.01
Rot. Bonds5

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

3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 53075538) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
PubChem CID53075538
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)no1
InChIInChI=1S/C18H22N4O5S/c1-3-17-19-16(20-27-17)11-22-14-5-4-13(10-15(14)26-18(22)23)28(24,25)21-8-6-12(2)7-9-21/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyRBXODOOJSQFPBQ-UHFFFAOYSA-N
XLogP2.01
TPSA111.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075563
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075641
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-ethylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 53075674
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 53006821
3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 19259853
6-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one
CID 53075446
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075582
N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 53075526
3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 92666366
6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one
CID 53075456
6-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzoxazol-2-one
CID 100890652
N-(3-ethylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 20868490

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 53075538) is 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is CCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)no1.
What is the InChIKey of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is RBXODOOJSQFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-3-17-19-16(20-27-17)11-22-14-5-4-13(10-15(14)26-18(22)23)28(24,25)21-8-6-12(2)7-9-21/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 406.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53075538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).