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

C30H36BrN3O3 — CID 24816804

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

1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide (PubChem CID 24816804) has the molecular formula C30H36BrN3O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
• PubChem CID: 24816804
• Molecular Formula: C30H36BrN3O3
• Molecular Weight: 566.54 g/mol
• Exact Mass: 565.19
• IUPAC Name: 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
• SMILES: O=C(c1ccccc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1
• InChI: InChI=1S/C30H36BrN3O3/c31-25-13-7-12-24(18-25)27-19-26(37-33-27)20-30(29(36)32-21-22-8-3-1-4-9-22)14-16-34(17-15-30)28(35)23-10-5-2-6-11-23/h2,5-7,10-13,18,22,26H,1,3-4,8-9,14-17,19-21H2,(H,32,36)
• InChIKey: WDCAWTPBSXJWSB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(cyclohexylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide (CID 24816804) is 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide is O=C(c1ccccc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1.

What is the InChIKey of 1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?

The InChIKey is WDCAWTPBSXJWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O3/c31-25-13-7-12-24(18-25)27-19-26(37-33-27)20-30(29(36)32-21-22-8-3-1-4-9-22)14-16-34(17-15-30)28(35)23-10-5-2-6-11-23/h2,5-7,10-13,18,22,26H,1,3-4,8-9,14-17,19-21H2,(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-(cyclohexylmethyl)piperidine-4-carboxamide?

1-benzoyl-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 5.95, 7 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-(cyclohexylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24816804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).