1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C23H24N4O5S — CID 68528758

IUPAC1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3nonc3Cc3ccccc3)CC1)C(=O)OC2
InChIInChI=1S/C23H24N4O5S/c1-16-6-5-9-18-15-31-23(28)27(21(16)18)19-10-12-26(13-11-19)33(29,30)22-20(24-32-25-22)14-17-7-3-2-4-8-17/h2-9,19H,10-15H2,1H3
InChIKeyGOAKOGVWRYEHHZ-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.28
Rot. Bonds5

About 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 68528758) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID68528758
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3nonc3Cc3ccccc3)CC1)C(=O)OC2
InChIInChI=1S/C23H24N4O5S/c1-16-6-5-9-18-15-31-23(28)27(21(16)18)19-10-12-26(13-11-19)33(29,30)22-20(24-32-25-22)14-17-7-3-2-4-8-17/h2-9,19H,10-15H2,1H3
InChIKeyGOAKOGVWRYEHHZ-UHFFFAOYSA-N
XLogP3.28
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 68528758) is 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3nonc3Cc3ccccc3)CC1)C(=O)OC2.
What is the InChIKey of 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is GOAKOGVWRYEHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-16-6-5-9-18-15-31-23(28)27(21(16)18)19-10-12-26(13-11-19)33(29,30)22-20(24-32-25-22)14-17-7-3-2-4-8-17/h2-9,19H,10-15H2,1H3.
What are the key properties of 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 468.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68528758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).