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

C30H38BrN3O3 — CID 24982197

IUPAC1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H38BrN3O3/c1-2-3-4-5-9-17-32-29(36)30(15-18-34(19-16-30)28(35)23-11-7-6-8-12-23)22-26-21-27(33-37-26)24-13-10-14-25(31)20-24/h6-8,10-14,20,26H,2-5,9,15-19,21-22H2,1H3,(H,32,36)
InChIKeyQOUMRYOASUGAFA-UHFFFAOYSA-N
MW568.56 g/mol
LogP6.34
Rot. Bonds11

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

1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (PubChem CID 24982197) has the molecular formula C30H38BrN3O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
PubChem CID24982197
Molecular FormulaC30H38BrN3O3
Molecular Weight568.56 g/mol
Exact Mass567.21
IUPAC Name1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H38BrN3O3/c1-2-3-4-5-9-17-32-29(36)30(15-18-34(19-16-30)28(35)23-11-7-6-8-12-23)22-26-21-27(33-37-26)24-13-10-14-25(31)20-24/h6-8,10-14,20,26H,2-5,9,15-19,21-22H2,1H3,(H,32,36)
InChIKeyQOUMRYOASUGAFA-UHFFFAOYSA-N
XLogP6.34
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 56.34
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

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
1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
CID 24856188
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-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 25163917
N-benzyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 42601284
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 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (CID 24982197) is 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-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)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The InChIKey is QOUMRYOASUGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O3/c1-2-3-4-5-9-17-32-29(36)30(15-18-34(19-16-30)28(35)23-11-7-6-8-12-23)22-26-21-27(33-37-26)24-13-10-14-25(31)20-24/h6-8,10-14,20,26H,2-5,9,15-19,21-22H2,1H3,(H,32,36).
What are the key properties of 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide has a molecular weight of 568.56 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide is sourced from PubChem (CID 24982197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).