N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C21H22N4O4S — CID 43935028

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 43935028) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 43935028
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(Cc2nc(-c3cccs3)no2)C1
• InChI: InChI=1S/C21H22N4O4S/c26-21(22-15-5-6-16-17(11-15)28-9-8-27-16)14-3-1-7-25(12-14)13-19-23-20(24-29-19)18-4-2-10-30-18/h2,4-6,10-11,14H,1,3,7-9,12-13H2,(H,22,26)
• InChIKey: MKCQVXGFLODJFL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 43935028) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(Cc2nc(-c3cccs3)no2)C1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The InChIKey is MKCQVXGFLODJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-21(22-15-5-6-16-17(11-15)28-9-8-27-16)14-3-1-7-25(12-14)13-19-23-20(24-29-19)18-4-2-10-30-18/h2,4-6,10-11,14H,1,3,7-9,12-13H2,(H,22,26).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43935028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).