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

C22H29N5O5S — CID 50824710

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
SMILESCCCN1CCN(S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)CC1
InChIInChI=1S/C22H29N5O5S/c1-2-8-25-9-11-26(12-10-25)33(29,30)17-6-7-19-18(13-17)27(21(28)15-31-19)14-20-23-22(32-24-20)16-4-3-5-16/h6-7,13,16H,2-5,8-12,14-15H2,1H3
InChIKeyVDMCDCWRPMWRCA-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.98
Rot. Bonds7

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

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one (PubChem CID 50824710) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
PubChem CID50824710
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
SMILESCCCN1CCN(S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)CC1
InChIInChI=1S/C22H29N5O5S/c1-2-8-25-9-11-26(12-10-25)33(29,30)17-6-7-19-18(13-17)27(21(28)15-31-19)14-20-23-22(32-24-20)16-4-3-5-16/h6-7,13,16H,2-5,8-12,14-15H2,1H3
InChIKeyVDMCDCWRPMWRCA-UHFFFAOYSA-N
XLogP1.98
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
CID 50824491
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 50824764
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824550
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824646
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824528
6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
CID 50824736
N-(3-acetylphenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824691
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824563
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
CID 50824507

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one (CID 50824710) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one is CCCN1CCN(S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)CC1.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
The InChIKey is VDMCDCWRPMWRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-2-8-25-9-11-26(12-10-25)33(29,30)17-6-7-19-18(13-17)27(21(28)15-31-19)14-20-23-22(32-24-20)16-4-3-5-16/h6-7,13,16H,2-5,8-12,14-15H2,1H3.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one has a molecular weight of 475.57 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).