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

C27H31N3O4 — CID 39866937

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide (PubChem CID 39866937) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 39866937
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
• SMILES: CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1
• InChI: InChI=1S/C27H31N3O4/c1-2-19-6-8-20(9-7-19)23(30-12-4-3-5-13-30)18-28-27(31)22-17-25(34-29-22)21-10-11-24-26(16-21)33-15-14-32-24/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H,28,31)/t23-/m1/s1
• InChIKey: SSBQPVBBYKLQJA-HSZRJFAPSA-N
• XLogP: 4.63
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide (CID 39866937) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-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-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide is CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1.

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

The InChIKey is SSBQPVBBYKLQJA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-2-19-6-8-20(9-7-19)23(30-12-4-3-5-13-30)18-28-27(31)22-17-25(34-29-22)21-10-11-24-26(16-21)33-15-14-32-24/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H,28,31)/t23-/m1/s1.

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 39866937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).