3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H28N4O4S — CID 53133811

IUPAC3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCN3CCC(C)CC3)n2)cc1
InChIInChI=1S/C20H28N4O4S/c1-15-3-5-17(6-4-15)29(26,27)14-9-18-22-20(28-23-18)19(25)21-10-13-24-11-7-16(2)8-12-24/h3-6,16H,7-14H2,1-2H3,(H,21,25)
InChIKeyWAFLFXIASHCYMV-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.86
Rot. Bonds8

About 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53133811) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53133811
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCN3CCC(C)CC3)n2)cc1
InChIInChI=1S/C20H28N4O4S/c1-15-3-5-17(6-4-15)29(26,27)14-9-18-22-20(28-23-18)19(25)21-10-13-24-11-7-16(2)8-12-24/h3-6,16H,7-14H2,1-2H3,(H,21,25)
InChIKeyWAFLFXIASHCYMV-UHFFFAOYSA-N
XLogP1.86
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133808
3-[2-(4-fluorophenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133909
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133966
3-[2-(4-methylphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133810
3-[2-(4-fluorophenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133906
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133965
3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133800
N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133793
[3-[2-(4-chlorophenyl)sulfonylethyl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 53133834
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-propyl-1,2,4-oxadiazole-5-carboxamide
CID 53133939
3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130531
N-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130471

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 53133811) is 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCN3CCC(C)CC3)n2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WAFLFXIASHCYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-15-3-5-17(6-4-15)29(26,27)14-9-18-22-20(28-23-18)19(25)21-10-13-24-11-7-16(2)8-12-24/h3-6,16H,7-14H2,1-2H3,(H,21,25).
What are the key properties of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53133811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).