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

C27H39ClN4O2 — CID 20859819

IUPAC1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1
InChIInChI=1S/C27H39ClN4O2/c1-3-24-7-4-5-15-32(24)16-6-14-29-26(33)21-12-17-31(18-13-21)19-25-20(2)34-27(30-25)22-8-10-23(28)11-9-22/h8-11,21,24H,3-7,12-19H2,1-2H3,(H,29,33)
InChIKeyONPSQLVYBKBEGZ-UHFFFAOYSA-N
MW487.09 g/mol
LogP5.29
Rot. Bonds9

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

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 20859819) has the molecular formula C27H39ClN4O2 and a molecular weight of 487.09 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID20859819
Molecular FormulaC27H39ClN4O2
Molecular Weight487.09 g/mol
Exact Mass486.28
IUPAC Name1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1
InChIInChI=1S/C27H39ClN4O2/c1-3-24-7-4-5-15-32(24)16-6-14-29-26(33)21-12-17-31(18-13-21)19-25-20(2)34-27(30-25)22-8-10-23(28)11-9-22/h8-11,21,24H,3-7,12-19H2,1-2H3,(H,29,33)
InChIKeyONPSQLVYBKBEGZ-UHFFFAOYSA-N
XLogP5.29
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.09
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 20859819) is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide is CCC1CCCCN1CCCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is ONPSQLVYBKBEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O2/c1-3-24-7-4-5-15-32(24)16-6-14-29-26(33)21-12-17-31(18-13-21)19-25-20(2)34-27(30-25)22-8-10-23(28)11-9-22/h8-11,21,24H,3-7,12-19H2,1-2H3,(H,29,33).
What are the key properties of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 487.09 g/mol, XLogP of 5.29, 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-(2-ethylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 20859819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).