[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C23H24ClN3O5S — CID 4875067

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1
InChIInChI=1S/C23H24ClN3O5S/c1-15-11-16(2)13-27(12-15)33(29,30)20-9-5-18(6-10-20)23(28)31-14-21-25-26-22(32-21)17-3-7-19(24)8-4-17/h3-10,15-16H,11-14H2,1-2H3
InChIKeyCVDQABYWWIOEAV-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.41
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 4875067) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID4875067
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1
InChIInChI=1S/C23H24ClN3O5S/c1-15-11-16(2)13-27(12-15)33(29,30)20-9-5-18(6-10-20)23(28)31-14-21-25-26-22(32-21)17-3-7-19(24)8-4-17/h3-10,15-16H,11-14H2,1-2H3
InChIKeyCVDQABYWWIOEAV-UHFFFAOYSA-N
XLogP4.41
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 4875067) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is CVDQABYWWIOEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-15-11-16(2)13-27(12-15)33(29,30)20-9-5-18(6-10-20)23(28)31-14-21-25-26-22(32-21)17-3-7-19(24)8-4-17/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 489.98 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4875067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).