5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole

C17H22BrN3O3 — CID 97009022

IUPAC5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CCC[C@@H](c3nc(C)no3)C2)c(Br)c1OC
InChIInChI=1S/C17H22BrN3O3/c1-11-19-17(24-20-11)13-5-4-8-21(10-13)9-12-6-7-14(22-2)16(23-3)15(12)18/h6-7,13H,4-5,8-10H2,1-3H3/t13-/m1/s1
InChIKeyPBZIMYMHIPQQLF-CYBMUJFWSA-N
MW396.29 g/mol
LogP3.54
Rot. Bonds5

About 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole

5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 97009022) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID97009022
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CCC[C@@H](c3nc(C)no3)C2)c(Br)c1OC
InChIInChI=1S/C17H22BrN3O3/c1-11-19-17(24-20-11)13-5-4-8-21(10-13)9-12-6-7-14(22-2)16(23-3)15(12)18/h6-7,13H,4-5,8-10H2,1-3H3/t13-/m1/s1
InChIKeyPBZIMYMHIPQQLF-CYBMUJFWSA-N
XLogP3.54
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60565067
5-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 94207638
5-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128971167
5-[(3R)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129346756
3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 127244661
[1-[(2-bromo-3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
CID 111442612
3-methyl-5-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 122152728
5-[1-[2-(4-chlorophenoxy)ethyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60525893
(3-bromo-5-methoxy-4-propoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55884501
5-[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 87023145
3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95849665
3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92552733

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole (CID 97009022) is 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole is COc1ccc(CN2CCC[C@@H](c3nc(C)no3)C2)c(Br)c1OC.
What is the InChIKey of 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is PBZIMYMHIPQQLF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-11-19-17(24-20-11)13-5-4-8-21(10-13)9-12-6-7-14(22-2)16(23-3)15(12)18/h6-7,13H,4-5,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 396.29 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 97009022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).