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

C30H38ClN3O3 — CID 24856188

IUPAC1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H38ClN3O3/c1-2-3-4-5-9-18-32-29(36)30(16-19-34(20-17-30)28(35)24-10-7-6-8-11-24)22-26-21-27(33-37-26)23-12-14-25(31)15-13-23/h6-8,10-15,26H,2-5,9,16-22H2,1H3,(H,32,36)
InChIKeyNAVBPHJDJCBYGG-UHFFFAOYSA-N
MW524.11 g/mol
LogP6.23
Rot. Bonds11

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

1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (PubChem CID 24856188) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
PubChem CID24856188
Molecular FormulaC30H38ClN3O3
Molecular Weight524.11 g/mol
Exact Mass523.26
IUPAC Name1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H38ClN3O3/c1-2-3-4-5-9-18-32-29(36)30(16-19-34(20-17-30)28(35)24-10-7-6-8-11-24)22-26-21-27(33-37-26)23-12-14-25(31)15-13-23/h6-8,10-15,26H,2-5,9,16-22H2,1H3,(H,32,36)
InChIKeyNAVBPHJDJCBYGG-UHFFFAOYSA-N
XLogP6.23
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.11
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (CID 24856188) is 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The InChIKey is NAVBPHJDJCBYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3/c1-2-3-4-5-9-18-32-29(36)30(16-19-34(20-17-30)28(35)24-10-7-6-8-11-24)22-26-21-27(33-37-26)23-12-14-25(31)15-13-23/h6-8,10-15,26H,2-5,9,16-22H2,1H3,(H,32,36).
What are the key properties of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide has a molecular weight of 524.11 g/mol, XLogP of 6.23, 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-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide is sourced from PubChem (CID 24856188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).