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

C17H20BrN3O2S — CID 7594806

IUPAC2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H20BrN3O2S/c1-11-5-3-6-12(2)21(11)15(22)10-24-17-20-19-16(23-17)13-7-4-8-14(18)9-13/h4,7-9,11-12H,3,5-6,10H2,1-2H3/t11-,12+
InChIKeyWVBQTCYWRAOASR-TXEJJXNPSA-N
MW410.34 g/mol
LogP4.38
Rot. Bonds4

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

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 7594806) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID7594806
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H20BrN3O2S/c1-11-5-3-6-12(2)21(11)15(22)10-24-17-20-19-16(23-17)13-7-4-8-14(18)9-13/h4,7-9,11-12H,3,5-6,10H2,1-2H3/t11-,12+
InChIKeyWVBQTCYWRAOASR-TXEJJXNPSA-N
XLogP4.38
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 1431926
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7522613
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
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
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861905
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3172877
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1438541
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1152171

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 7594806) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is WVBQTCYWRAOASR-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-11-5-3-6-12(2)21(11)15(22)10-24-17-20-19-16(23-17)13-7-4-8-14(18)9-13/h4,7-9,11-12H,3,5-6,10H2,1-2H3/t11-,12+.
What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 410.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7594806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).