5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C31H33N3O4 — CID 135749947

About 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 135749947) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 135749947
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(-c3ccccc3C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
• InChI: InChI=1S/C31H33N3O4/c1-3-32-31(37)29-28(22-13-11-21(12-14-22)19-34-15-7-4-8-16-34)30(38-33-29)25-17-24(26(35)18-27(25)36)23-10-6-5-9-20(23)2/h5-6,9-14,17-18,35-36H,3-4,7-8,15-16,19H2,1-2H3,(H,32,37)
• InChIKey: JFVZYQVOCGBRSH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 135749947) is 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(-c3ccccc3C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1.

What is the InChIKey of 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is JFVZYQVOCGBRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-3-32-31(37)29-28(22-13-11-21(12-14-22)19-34-15-7-4-8-16-34)30(38-33-29)25-17-24(26(35)18-27(25)36)23-10-6-5-9-20(23)2/h5-6,9-14,17-18,35-36H,3-4,7-8,15-16,19H2,1-2H3,(H,32,37).

What are the key properties of 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-dihydroxy-5-(2-methylphenyl)phenyl]-N-ethyl-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135749947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).