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

C21H30N4O4S — CID 53133808

IUPAC3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCCN3CCC(C)CC3)n2)cc1
InChIInChI=1S/C21H30N4O4S/c1-16-4-6-18(7-5-16)30(27,28)15-10-19-23-21(29-24-19)20(26)22-11-3-12-25-13-8-17(2)9-14-25/h4-7,17H,3,8-15H2,1-2H3,(H,22,26)
InChIKeyLHXVDACCARWBBG-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.25
Rot. Bonds9

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

3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53133808) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53133808
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCCN3CCC(C)CC3)n2)cc1
InChIInChI=1S/C21H30N4O4S/c1-16-4-6-18(7-5-16)30(27,28)15-10-19-23-21(29-24-19)20(26)22-11-3-12-25-13-8-17(2)9-14-25/h4-7,17H,3,8-15H2,1-2H3,(H,22,26)
InChIKeyLHXVDACCARWBBG-UHFFFAOYSA-N
XLogP2.25
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133811
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-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133800
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-[(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-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133793
3-(benzenesulfonylmethyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579368
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-propyl-1,2,4-oxadiazole-5-carboxamide
CID 53133939
N-[3-(diethylamino)propyl]-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133928

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide (CID 53133808) is 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCCN3CCC(C)CC3)n2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LHXVDACCARWBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-16-4-6-18(7-5-16)30(27,28)15-10-19-23-21(29-24-19)20(26)22-11-3-12-25-13-8-17(2)9-14-25/h4-7,17H,3,8-15H2,1-2H3,(H,22,26).
What are the key properties of 3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide?
3-[2-(4-methylphenyl)sulfonylethyl]-N-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 2.25, 9 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-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53133808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).