3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

C22H30N4O4S — CID 46354995

IUPAC3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H30N4O4S/c27-22(26-15-11-18(12-16-26)25-13-5-2-6-14-25)10-9-21-23-20(24-30-21)17-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18H,2,5-6,9-17H2
InChIKeyMKXVQBMNWYCUOA-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.45
Rot. Bonds7

About 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 46354995) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID46354995
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H30N4O4S/c27-22(26-15-11-18(12-16-26)25-13-5-2-6-14-25)10-9-21-23-20(24-30-21)17-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18H,2,5-6,9-17H2
InChIKeyMKXVQBMNWYCUOA-UHFFFAOYSA-N
XLogP2.45
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 46354987
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 46354982
3-(benzenesulfonylmethyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579368
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 22579433
azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
CID 22579327
1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50801330
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110667113
[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 75356713
ethyl 1-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazole-5-carbonyl]piperidine-4-carboxylate
CID 22579326
[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 46354970
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (CID 46354995) is 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is MKXVQBMNWYCUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c27-22(26-15-11-18(12-16-26)25-13-5-2-6-14-25)10-9-21-23-20(24-30-21)17-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18H,2,5-6,9-17H2.
What are the key properties of 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 446.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 46354995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).