2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide

C19H26N4O4S — CID 146087662

IUPAC2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cc1noc(C2CCCN(S(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C19H26N4O4S/c1-2-3-11-20-18(24)13-17-21-19(27-22-17)15-8-7-12-23(14-15)28(25,26)16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,20,24)
InChIKeyCXKMPPYBFDDQLD-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.10
Rot. Bonds8

About 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide

2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide (PubChem CID 146087662) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide
PubChem CID146087662
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide
SMILESCCCCNC(=O)Cc1noc(C2CCCN(S(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C19H26N4O4S/c1-2-3-11-20-18(24)13-17-21-19(27-22-17)15-8-7-12-23(14-15)28(25,26)16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,20,24)
InChIKeyCXKMPPYBFDDQLD-UHFFFAOYSA-N
XLogP2.10
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
N,N-diethyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832166
N-butyl-2-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazole-4-carboxamide
CID 53382913
N-[(3R)-1-(benzenesulfonyl)azepan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 96580597
5-[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 92751621
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46350395
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-butyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 51361506

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide?
The IUPAC name of 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide (CID 146087662) is 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide.
What is the SMILES notation for 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide?
The canonical SMILES for 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide is CCCCNC(=O)Cc1noc(C2CCCN(S(=O)(=O)c3ccccc3)C2)n1.
What is the InChIKey of 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide?
The InChIKey is CXKMPPYBFDDQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-2-3-11-20-18(24)13-17-21-19(27-22-17)15-8-7-12-23(14-15)28(25,26)16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3,(H,20,24).
What are the key properties of 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide?
2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide has a molecular weight of 406.51 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(benzenesulfonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-N-butylacetamide is sourced from PubChem (CID 146087662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).