2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C25H32BrN3O4 — CID 110079662

IUPAC2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H32BrN3O4/c1-3-21-24(17(2)33-27-21)25(31)29-13-10-22(32-20-9-7-8-19(26)15-20)18(16-29)14-23(30)28-11-5-4-6-12-28/h7-9,15,18,22H,3-6,10-14,16H2,1-2H3/t18-,22-/m0/s1
InChIKeyRZBIEACTTQZAOB-AVRDEDQJSA-N
MW518.45 g/mol
LogP4.62
Rot. Bonds6

About 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110079662) has the molecular formula C25H32BrN3O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110079662
Molecular FormulaC25H32BrN3O4
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Name2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1
InChIInChI=1S/C25H32BrN3O4/c1-3-21-24(17(2)33-27-21)25(31)29-13-10-22(32-20-9-7-8-19(26)15-20)18(16-29)14-23(30)28-11-5-4-6-12-28/h7-9,15,18,22H,3-6,10-14,16H2,1-2H3/t18-,22-/m0/s1
InChIKeyRZBIEACTTQZAOB-AVRDEDQJSA-N
XLogP4.62
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone 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-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079640
1-[(3S,4S)-4-(3-bromophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079638
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079643
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078300
2-[(3S,4S)-4-(3-bromophenoxy)-1-(1-methylimidazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078295
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide
CID 110078802
[(3S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 92633386
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(4S,5S)-4-hydroxy-5-pyridin-3-yloxyazepan-1-yl]methanone
CID 110128660
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078955
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110079662) is 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is CCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1.
What is the InChIKey of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is RZBIEACTTQZAOB-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H32BrN3O4/c1-3-21-24(17(2)33-27-21)25(31)29-13-10-22(32-20-9-7-8-19(26)15-20)18(16-29)14-23(30)28-11-5-4-6-12-28/h7-9,15,18,22H,3-6,10-14,16H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 518.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110079662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).