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

C27H32ClN3O4 — CID 3240558

IUPAC1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1OC
InChIInChI=1S/C27H32ClN3O4/c1-18-23(30-27(35-18)20-6-4-8-22(28)15-20)17-31-13-5-7-21(16-31)26(32)29-12-11-19-9-10-24(33-2)25(14-19)34-3/h4,6,8-10,14-15,21H,5,7,11-13,16-17H2,1-3H3,(H,29,32)
InChIKeyXKASPWGJHVQHDB-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-3-carboxamide

1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 3240558) 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-3-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID3240558
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-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1OC
InChIInChI=1S/C27H32ClN3O4/c1-18-23(30-27(35-18)20-6-4-8-22(28)15-20)17-31-13-5-7-21(16-31)26(32)29-12-11-19-9-10-24(33-2)25(14-19)34-3/h4,6,8-10,14-15,21H,5,7,11-13,16-17H2,1-3H3,(H,29,32)
InChIKeyXKASPWGJHVQHDB-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-3-carboxamide?
The IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide (CID 3240558) is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-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-3-carboxamide?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)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-3-carboxamide?
The InChIKey is XKASPWGJHVQHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-18-23(30-27(35-18)20-6-4-8-22(28)15-20)17-31-13-5-7-21(16-31)26(32)29-12-11-19-9-10-24(33-2)25(14-19)34-3/h4,6,8-10,14-15,21H,5,7,11-13,16-17H2,1-3H3,(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-3-carboxamide?
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-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-3-carboxamide is sourced from PubChem (CID 3240558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).