1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C22H30N4O4S2 — CID 1152171

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIInChI=1S/C22H30N4O4S2/c1-16-7-6-8-17(2)26(16)20(27)15-31-22-24-23-21(30-22)18-9-11-19(12-10-18)32(28,29)25-13-4-3-5-14-25/h9-12,16-17H,3-8,13-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyJFJNAOQAGOUOKB-IAGOWNOFSA-N
MW478.64 g/mol
LogP3.79
Rot. Bonds6

About 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1152171) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1152171
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIInChI=1S/C22H30N4O4S2/c1-16-7-6-8-17(2)26(16)20(27)15-31-22-24-23-21(30-22)18-9-11-19(12-10-18)32(28,29)25-13-4-3-5-14-25/h9-12,16-17H,3-8,13-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyJFJNAOQAGOUOKB-IAGOWNOFSA-N
XLogP3.79
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1152174
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859562
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150514
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839
ethyl 2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1152578
N-cyclohexyl-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1152807
N,N-diethyl-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1152538
N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3178254
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1152171) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is JFJNAOQAGOUOKB-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-16-7-6-8-17(2)26(16)20(27)15-31-22-24-23-21(30-22)18-9-11-19(12-10-18)32(28,29)25-13-4-3-5-14-25/h9-12,16-17H,3-8,13-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 478.64 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1152171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).