1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine

C14H17N3O3S — CID 64633495

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine (PubChem CID 64633495) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
• PubChem CID: 64633495
• Molecular Formula: C14H17N3O3S
• Molecular Weight: 307.38 g/mol
• Exact Mass: 307.10
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
• SMILES: CNC(CSc1nnc(C)o1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H17N3O3S/c1-9-16-17-14(20-9)21-8-11(15-2)10-3-4-12-13(7-10)19-6-5-18-12/h3-4,7,11,15H,5-6,8H2,1-2H3
• InChIKey: RYTBPULLZZFQPA-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 69.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.38
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine (CID 64633495) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine is CNC(CSc1nnc(C)o1)c1ccc2c(c1)OCCO2.

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

The InChIKey is RYTBPULLZZFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-16-17-14(20-9)21-8-11(15-2)10-3-4-12-13(7-10)19-6-5-18-12/h3-4,7,11,15H,5-6,8H2,1-2H3.

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64633495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).