(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide

C22H22N4O4 — CID 51696702

About (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide

(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide (PubChem CID 51696702) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
• PubChem CID: 51696702
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
• SMILES: Cc1cccc(NC(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)c1
• InChI: InChI=1S/C22H22N4O4/c1-14-4-2-6-17(10-14)23-22(27)26-9-3-5-16(12-26)21-25-24-20(30-21)15-7-8-18-19(11-15)29-13-28-18/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,23,27)/t16-/m0/s1
• InChIKey: BGCZYILKEIDIAQ-INIZCTEOSA-N
• XLogP: 4.19
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide?

The IUPAC name of (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide (CID 51696702) is (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide.

What is the SMILES notation for (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide?

The canonical SMILES for (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide is Cc1cccc(NC(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)c1.

What is the InChIKey of (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide?

The InChIKey is BGCZYILKEIDIAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-4-2-6-17(10-14)23-22(27)26-9-3-5-16(12-26)21-25-24-20(30-21)15-7-8-18-19(11-15)29-13-28-18/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,23,27)/t16-/m0/s1.

What are the key properties of (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide?

(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 51696702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).