5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide

C27H31N3O6 — CID 39866926

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide (PubChem CID 39866926) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 39866926
• Molecular Formula: C27H31N3O6
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
• SMILES: COc1ccc(OC)c([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)c1
• InChI: InChI=1S/C27H31N3O6/c1-32-19-7-9-23(33-2)20(15-19)22(30-10-4-3-5-11-30)17-28-27(31)21-16-25(36-29-21)18-6-8-24-26(14-18)35-13-12-34-24/h6-9,14-16,22H,3-5,10-13,17H2,1-2H3,(H,28,31)/t22-/m0/s1
• InChIKey: LLFFXCUIBZJPDT-QFIPXVFZSA-N
• XLogP: 4.09
• TPSA: 95.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide (CID 39866926) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide is COc1ccc(OC)c([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)c1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is LLFFXCUIBZJPDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-32-19-7-9-23(33-2)20(15-19)22(30-10-4-3-5-11-30)17-28-27(31)21-16-25(36-29-21)18-6-8-24-26(14-18)35-13-12-34-24/h6-9,14-16,22H,3-5,10-13,17H2,1-2H3,(H,28,31)/t22-/m0/s1.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 39866926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).