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

C18H22N4O5S — CID 50824734

IUPAC4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)no1
InChIInChI=1S/C18H22N4O5S/c1-12-5-7-21(8-6-12)28(24,25)14-3-4-16-15(9-14)22(18(23)11-26-16)10-17-19-13(2)27-20-17/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyITUMSPZHZCPZRY-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.72
Rot. Bonds4

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

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one (PubChem CID 50824734) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
PubChem CID50824734
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)no1
InChIInChI=1S/C18H22N4O5S/c1-12-5-7-21(8-6-12)28(24,25)14-3-4-16-15(9-14)22(18(23)11-26-16)10-17-19-13(2)27-20-17/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyITUMSPZHZCPZRY-UHFFFAOYSA-N
XLogP1.72
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one (CID 50824734) is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one is Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)no1.
What is the InChIKey of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
The InChIKey is ITUMSPZHZCPZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12-5-7-21(8-6-12)28(24,25)14-3-4-16-15(9-14)22(18(23)11-26-16)10-17-19-13(2)27-20-17/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one has a molecular weight of 406.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).