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

C17H20BrN3O2S — CID 7522613

IUPAC2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)C1
InChIInChI=1S/C17H20BrN3O2S/c1-11-6-12(2)9-21(8-11)15(22)10-24-17-20-19-16(23-17)13-4-3-5-14(18)7-13/h3-5,7,11-12H,6,8-10H2,1-2H3/t11-,12+
InChIKeyQDLYPCCGVOWVAO-TXEJJXNPSA-N
MW410.34 g/mol
LogP4.10
Rot. Bonds4

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

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 7522613) 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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID7522613
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)C1
InChIInChI=1S/C17H20BrN3O2S/c1-11-6-12(2)9-21(8-11)15(22)10-24-17-20-19-16(23-17)13-4-3-5-14(18)7-13/h3-5,7,11-12H,6,8-10H2,1-2H3/t11-,12+
InChIKeyQDLYPCCGVOWVAO-TXEJJXNPSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 5042030
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 866841
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7594806
3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 29154696
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801673
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801816
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3323670
2-[[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43952607
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7458557
1-(3,5-dimethylpiperidin-1-yl)-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3917383
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3633935
1-(3,5-dimethylpiperidin-1-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 5201273

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 7522613) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)C1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is QDLYPCCGVOWVAO-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-11-6-12(2)9-21(8-11)15(22)10-24-17-20-19-16(23-17)13-4-3-5-14(18)7-13/h3-5,7,11-12H,6,8-10H2,1-2H3/t11-,12+.
What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 410.34 g/mol, XLogP of 4.10, 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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7522613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).