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

C29H42BrN3O3 — CID 24980482

IUPAC4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C29H42BrN3O3/c1-2-3-4-5-8-16-31-28(35)29(14-17-33(18-15-29)27(34)22-10-6-7-11-22)21-25-20-26(32-36-25)23-12-9-13-24(30)19-23/h9,12-13,19,22,25H,2-8,10-11,14-18,20-21H2,1H3,(H,31,35)
InChIKeyQNQBLDPYVPHHGI-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.22
Rot. Bonds11

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

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide (PubChem CID 24980482) has the molecular formula C29H42BrN3O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide
PubChem CID24980482
Molecular FormulaC29H42BrN3O3
Molecular Weight560.58 g/mol
Exact Mass559.24
IUPAC Name4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C29H42BrN3O3/c1-2-3-4-5-8-16-31-28(35)29(14-17-33(18-15-29)27(34)22-10-6-7-11-22)21-25-20-26(32-36-25)23-12-9-13-24(30)19-23/h9,12-13,19,22,25H,2-8,10-11,14-18,20-21H2,1H3,(H,31,35)
InChIKeyQNQBLDPYVPHHGI-UHFFFAOYSA-N
XLogP6.22
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
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)-2-isoxazolin-5-yl]methyl]-N-heptyl-isonipecotamide
CID 24820079
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
CID 24820089
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-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
CID 24816800
Tert-butyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 24816802

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide?
The IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide (CID 24980482) is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide?
The canonical SMILES for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide?
The InChIKey is QNQBLDPYVPHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BrN3O3/c1-2-3-4-5-8-16-31-28(35)29(14-17-33(18-15-29)27(34)22-10-6-7-11-22)21-25-20-26(32-36-25)23-12-9-13-24(30)19-23/h9,12-13,19,22,25H,2-8,10-11,14-18,20-21H2,1H3,(H,31,35).
What are the key properties of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide?
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide has a molecular weight of 560.58 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 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]-1-(cyclopentanecarbonyl)-N-heptylpiperidine-4-carboxamide is sourced from PubChem (CID 24980482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).