3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C23H30BrN5O3 — CID 20918501

IUPAC3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)no2)CC1
InChIInChI=1S/C23H30BrN5O3/c1-17-8-10-28(11-9-17)22(30)7-6-21-25-20(26-32-21)16-27-12-14-29(15-13-27)23(31)18-2-4-19(24)5-3-18/h2-5,17H,6-16H2,1H3
InChIKeyPAHZMJKKCUZKRH-UHFFFAOYSA-N
MW504.43 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 20918501) has the molecular formula C23H30BrN5O3 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID20918501
Molecular FormulaC23H30BrN5O3
Molecular Weight504.43 g/mol
Exact Mass503.15
IUPAC Name3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)no2)CC1
InChIInChI=1S/C23H30BrN5O3/c1-17-8-10-28(11-9-17)22(30)7-6-21-25-20(26-32-21)16-27-12-14-29(15-13-27)23(31)18-2-4-19(24)5-3-18/h2-5,17H,6-16H2,1H3
InChIKeyPAHZMJKKCUZKRH-UHFFFAOYSA-N
XLogP2.98
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278459
1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 146053061
1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278474
3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278419
1-(4-methylpiperidin-1-yl)-3-[3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278417
1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278464
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100759851
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92623338
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 120752137
1-(4-methylpiperidin-1-yl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 100761827
3-[3-[[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N,N-diethylpropanamide
CID 20918527
N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 24793624

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 20918501) is 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)no2)CC1.
What is the InChIKey of 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is PAHZMJKKCUZKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN5O3/c1-17-8-10-28(11-9-17)22(30)7-6-21-25-20(26-32-21)16-27-12-14-29(15-13-27)23(31)18-2-4-19(24)5-3-18/h2-5,17H,6-16H2,1H3.
What are the key properties of 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 504.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 20918501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).