[1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

C24H24Cl2N4O4S — CID 46380721

IUPAC[1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccc(Cl)cc4Cl)n3)cc2)CC1)N1CCCC1
InChIInChI=1S/C24H24Cl2N4O4S/c25-18-5-8-20(21(26)15-18)23-27-22(28-34-23)16-3-6-19(7-4-16)35(32,33)30-13-9-17(10-14-30)24(31)29-11-1-2-12-29/h3-8,15,17H,1-2,9-14H2
InChIKeyBUFIKXYXMYTILR-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.73
Rot. Bonds5

About [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46380721) has the molecular formula C24H24Cl2N4O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID46380721
Molecular FormulaC24H24Cl2N4O4S
Molecular Weight535.45 g/mol
Exact Mass534.09
IUPAC Name[1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccc(Cl)cc4Cl)n3)cc2)CC1)N1CCCC1
InChIInChI=1S/C24H24Cl2N4O4S/c25-18-5-8-20(21(26)15-18)23-27-22(28-34-23)16-3-6-19(7-4-16)35(32,33)30-13-9-17(10-14-30)24(31)29-11-1-2-12-29/h3-8,15,17H,1-2,9-14H2
InChIKeyBUFIKXYXMYTILR-UHFFFAOYSA-N
XLogP4.73
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50825012
5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075353
[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 93071671
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682921
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 9117851
piperidin-1-yl-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 53031173
N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 43977098
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
3-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 1372272
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934579

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 46380721) is [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccc(Cl)cc4Cl)n3)cc2)CC1)N1CCCC1.
What is the InChIKey of [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BUFIKXYXMYTILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4S/c25-18-5-8-20(21(26)15-18)23-27-22(28-34-23)16-3-6-19(7-4-16)35(32,33)30-13-9-17(10-14-30)24(31)29-11-1-2-12-29/h3-8,15,17H,1-2,9-14H2.
What are the key properties of [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 535.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46380721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).