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

C27H32ClN3O4 — CID 3244095

IUPAC1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)cc1OC
InChIInChI=1S/C27H32ClN3O4/c1-18-23(30-27(35-18)21-5-4-6-22(28)16-21)17-31-13-10-20(11-14-31)26(32)29-12-9-19-7-8-24(33-2)25(15-19)34-3/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,29,32)
InChIKeyVTUDCLJMCLRVED-UHFFFAOYSA-N
MW498.02 g/mol
LogP4.89
Rot. Bonds9

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

1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 3244095) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID3244095
Molecular FormulaC27H32ClN3O4
Molecular Weight498.02 g/mol
Exact Mass497.21
IUPAC Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)cc1OC
InChIInChI=1S/C27H32ClN3O4/c1-18-23(30-27(35-18)21-5-4-6-22(28)16-21)17-31-13-10-20(11-14-31)26(32)29-12-9-19-7-8-24(33-2)25(15-19)34-3/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,29,32)
InChIKeyVTUDCLJMCLRVED-UHFFFAOYSA-N
XLogP4.89
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide (CID 3244095) is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)cc1OC.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is VTUDCLJMCLRVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-18-23(30-27(35-18)21-5-4-6-22(28)16-21)17-31-13-10-20(11-14-31)26(32)29-12-9-19-7-8-24(33-2)25(15-19)34-3/h4-8,15-16,20H,9-14,17H2,1-3H3,(H,29,32).
What are the key properties of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide?
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 498.02 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3244095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).