[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C23H28N6O6S — CID 91908204

IUPAC[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCCC1c1nc(C2CCOCC2)no1
InChIInChI=1S/C23H28N6O6S/c30-23(29-10-2-4-18(29)22-24-21(27-34-22)15-8-13-33-14-9-15)16-6-11-28(12-7-16)36(31,32)19-5-1-3-17-20(19)26-35-25-17/h1,3,5,15-16,18H,2,4,6-14H2
InChIKeyOPTDJADEWLJJEK-UHFFFAOYSA-N
MW516.58 g/mol
LogP2.26
Rot. Bonds5

About [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 91908204) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID91908204
Molecular FormulaC23H28N6O6S
Molecular Weight516.58 g/mol
Exact Mass516.18
IUPAC Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCCC1c1nc(C2CCOCC2)no1
InChIInChI=1S/C23H28N6O6S/c30-23(29-10-2-4-18(29)22-24-21(27-34-22)15-8-13-33-14-9-15)16-6-11-28(12-7-16)36(31,32)19-5-1-3-17-20(19)26-35-25-17/h1,3,5,15-16,18H,2,4,6-14H2
InChIKeyOPTDJADEWLJJEK-UHFFFAOYSA-N
XLogP2.26
TPSA144.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91908155
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 92715048
methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate
CID 22429380
[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone
CID 123339088
3-methyl-1-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
CID 91918866
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 91918857
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 22429381
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 95110711
[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 93071671
(5-bromo-3-pyridinyl)-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91918869
1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564620

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 91908204) is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCCC1c1nc(C2CCOCC2)no1.
What is the InChIKey of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is OPTDJADEWLJJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O6S/c30-23(29-10-2-4-18(29)22-24-21(27-34-22)15-8-13-33-14-9-15)16-6-11-28(12-7-16)36(31,32)19-5-1-3-17-20(19)26-35-25-17/h1,3,5,15-16,18H,2,4,6-14H2.
What are the key properties of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 516.58 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91908204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).