N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C21H21N3O4S — CID 43012501

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 43012501) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 43012501
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: CCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2)o1
• InChI: InChI=1S/C21H21N3O4S/c1-2-24(12-16-13-26-17-10-6-7-11-18(17)27-16)19(25)14-29-21-23-22-20(28-21)15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3
• InChIKey: HPIWZIDDOJGKRE-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 43012501) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is CCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2)o1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is HPIWZIDDOJGKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-24(12-16-13-26-17-10-6-7-11-18(17)27-16)19(25)14-29-21-23-22-20(28-21)15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 411.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 43012501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).