2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole

C12H21N3O3S — CID 110603745

IUPAC2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole
SMILESCCCCS(=O)(=O)N1CCC(c2nnc(C)o2)CC1
InChIInChI=1S/C12H21N3O3S/c1-3-4-9-19(16,17)15-7-5-11(6-8-15)12-14-13-10(2)18-12/h11H,3-9H2,1-2H3
InChIKeyDEQOATSYNXVAIU-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.69
Rot. Bonds5

About 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole

2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole (PubChem CID 110603745) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole
PubChem CID110603745
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole
SMILESCCCCS(=O)(=O)N1CCC(c2nnc(C)o2)CC1
InChIInChI=1S/C12H21N3O3S/c1-3-4-9-19(16,17)15-7-5-11(6-8-15)12-14-13-10(2)18-12/h11H,3-9H2,1-2H3
InChIKeyDEQOATSYNXVAIU-UHFFFAOYSA-N
XLogP1.69
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-ethylsulfonylpiperidin-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 124980247
1-butylsulfonyl-4-[1-(4-methylphenyl)tetrazol-5-yl]piperidine
CID 23607807
2-cyclohexyl-5-methyl-1,3,4-oxadiazole;propane
CID 153404775
2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615184
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962
3-ethyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110421389
2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole
CID 110423762
1-butylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971586
N-[(1-butylsulfonylpiperidin-4-yl)methyl]-2-methylpropan-1-amine
CID 63878575
1-(1-butylsulfonylpyrrolidin-3-yl)-N-methylmethanamine
CID 63264016
1-butylsulfonyl-4-pyrrolidin-3-ylpiperidine
CID 91910159

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole (CID 110603745) is 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole is CCCCS(=O)(=O)N1CCC(c2nnc(C)o2)CC1.
What is the InChIKey of 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole?
The InChIKey is DEQOATSYNXVAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-3-4-9-19(16,17)15-7-5-11(6-8-15)12-14-13-10(2)18-12/h11H,3-9H2,1-2H3.
What are the key properties of 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole?
2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole has a molecular weight of 287.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 110603745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).