1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine

C17H16N4O2S — CID 102555105

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 102555105) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine
• PubChem CID: 102555105
• Molecular Formula: C17H16N4O2S
• Molecular Weight: 340.41 g/mol
• Exact Mass: 340.10
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine
• SMILES: c1ccc2c(c1)OCC(CNCc1cnc(-c3cnccn3)s1)O2
• InChI: InChI=1S/C17H16N4O2S/c1-2-4-16-15(3-1)22-11-12(23-16)7-19-8-13-9-21-17(24-13)14-10-18-5-6-20-14/h1-6,9-10,12,19H,7-8,11H2
• InChIKey: WDWZTJXEHJTDLS-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.41
LogP ≤ 5	2.53
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-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine (CID 102555105) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine is c1ccc2c(c1)OCC(CNCc1cnc(-c3cnccn3)s1)O2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine?

The InChIKey is WDWZTJXEHJTDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-4-16-15(3-1)22-11-12(23-16)7-19-8-13-9-21-17(24-13)14-10-18-5-6-20-14/h1-6,9-10,12,19H,7-8,11H2.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine?

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 340.41 g/mol, XLogP of 2.53, 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-3-yl)-N-[(2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 102555105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).