4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide

C23H34BrN3O2 — CID 24820079

IUPAC4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1
InChIInChI=1S/C23H34BrN3O2/c1-2-3-4-5-6-12-26-22(28)23(10-13-25-14-11-23)17-20-16-21(27-29-20)18-8-7-9-19(24)15-18/h7-9,15,20,25H,2-6,10-14,16-17H2,1H3,(H,26,28)
InChIKeyQDJAXRQNJLTHNT-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.79
Rot. Bonds10

About 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (PubChem CID 24820079) has the molecular formula C23H34BrN3O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
PubChem CID24820079
Molecular FormulaC23H34BrN3O2
Molecular Weight464.45 g/mol
Exact Mass463.18
IUPAC Name4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1
InChIInChI=1S/C23H34BrN3O2/c1-2-3-4-5-6-12-26-22(28)23(10-13-25-14-11-23)17-20-16-21(27-29-20)18-8-7-9-19(24)15-18/h7-9,15,20,25H,2-6,10-14,16-17H2,1H3,(H,26,28)
InChIKeyQDJAXRQNJLTHNT-UHFFFAOYSA-N
XLogP4.79
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 23641182
Tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
CID 24816801
1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24816804
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 24816805
4-[[3-(3-bromophenyl)-2-isoxazolin-5-yl]methyl]-N-(cyclohexylmethyl)isonipecotamide
CID 24820019
1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24820020
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
CID 24820089
1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
CID 24856187
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]-N-heptylpiperidine-4-carboxamide
CID 24982193
1-(cyclopentanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 25102402
1-[2-(4-fluorophenyl)acetyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 23641183
3-(3-bromophenyl)-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 666252

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (CID 24820079) is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The canonical SMILES for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1.
What is the InChIKey of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The InChIKey is QDJAXRQNJLTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN3O2/c1-2-3-4-5-6-12-26-22(28)23(10-13-25-14-11-23)17-20-16-21(27-29-20)18-8-7-9-19(24)15-18/h7-9,15,20,25H,2-6,10-14,16-17H2,1H3,(H,26,28).
What are the key properties of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide is sourced from PubChem (CID 24820079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).