5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C₁₇H₂₁N₃O₃S — CID 135777163

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135777163) has the molecular formula C₁₇H₂₁N₃O₃S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

• Compound Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
• PubChem CID: 135777163
• Molecular Formula: C₁₇H₂₁N₃O₃S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.13
• IUPAC Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
• SMILES: c1cc2c(cc1C1=NN/C(=N/CC3CCCO3)SC1)OCCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-3-13(21-6-1)10-18-17-20-19-14(11-24-17)12-4-5-15-16(9-12)23-8-2-7-22-15/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,20)
• InChIKey: JQNZSOSDQWEQAB-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135777163) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is c1cc2c(cc1C1=NN/C(=N/CC3CCCO3)SC1)OCCCO2.

What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The InChIKey is JQNZSOSDQWEQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-13(21-6-1)10-18-17-20-19-14(11-24-17)12-4-5-15-16(9-12)23-8-2-7-22-15/h4-5,9,13H,1-3,6-8,10-11H2,(H,18,20).

What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 347.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135777163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135777163 — identifiers, structure, computed properties (public domain)

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