1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide

C27H33ClN4O2 — CID 20859831

About 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide (PubChem CID 20859831) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
• PubChem CID: 20859831
• Molecular Formula: C27H33ClN4O2
• Molecular Weight: 481.04 g/mol
• Exact Mass: 480.23
• IUPAC Name: 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
• SMILES: Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN(C)c2ccccc2)CC1
• InChI: InChI=1S/C27H33ClN4O2/c1-20-25(30-27(34-20)22-9-11-23(28)12-10-22)19-32-17-13-21(14-18-32)26(33)29-15-6-16-31(2)24-7-4-3-5-8-24/h3-5,7-12,21H,6,13-19H2,1-2H3,(H,29,33)
• InChIKey: FHQCVGGSZYDSPB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.04
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide (CID 20859831) is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN(C)c2ccccc2)CC1.

What is the InChIKey of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?

The InChIKey is FHQCVGGSZYDSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-20-25(30-27(34-20)22-9-11-23(28)12-10-22)19-32-17-13-21(14-18-32)26(33)29-15-6-16-31(2)24-7-4-3-5-8-24/h3-5,7-12,21H,6,13-19H2,1-2H3,(H,29,33).

What are the key properties of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide?

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 20859831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).