3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide

C18H25N3O5S — CID 53133800

IUPAC3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCCOC(C)C)n2)cc1
InChIInChI=1S/C18H25N3O5S/c1-13(2)25-11-4-10-19-17(22)18-20-16(21-26-18)9-12-27(23,24)15-7-5-14(3)6-8-15/h5-8,13H,4,9-12H2,1-3H3,(H,19,22)
InChIKeyHEJYXHBPGHWRHW-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.94
Rot. Bonds10

About 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide

3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53133800) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID53133800
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCCOC(C)C)n2)cc1
InChIInChI=1S/C18H25N3O5S/c1-13(2)25-11-4-10-19-17(22)18-20-16(21-26-18)9-12-27(23,24)15-7-5-14(3)6-8-15/h5-8,13H,4,9-12H2,1-3H3,(H,19,22)
InChIKeyHEJYXHBPGHWRHW-UHFFFAOYSA-N
XLogP1.94
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.94
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-[3-(4-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133808
3-[2-(4-methylphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133810
N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133793
3-[2-(4-methylphenyl)sulfonylethyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133811
N-[3-(diethylamino)propyl]-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133928
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133770
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
N-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 95092694
N-benzyl-3-[2-(4-methoxyphenyl)sulfonylethyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133962
3-methyl-4-[(4-methylphenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)benzamide
CID 19062794
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133731
3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
CID 22579394

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide (CID 53133800) is 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCCOC(C)C)n2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HEJYXHBPGHWRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-13(2)25-11-4-10-19-17(22)18-20-16(21-26-18)9-12-27(23,24)15-7-5-14(3)6-8-15/h5-8,13H,4,9-12H2,1-3H3,(H,19,22).
What are the key properties of 3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide?
3-[2-(4-methylphenyl)sulfonylethyl]-N-(3-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 1.94, 10 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-propan-2-yloxypropyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53133800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).