[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate

C31H38N2O6S2 — CID 129239713

About [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate

[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate (PubChem CID 129239713) has the molecular formula C31H38N2O6S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate.

Molecular Properties

• Compound Name: [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate
• PubChem CID: 129239713
• Molecular Formula: C31H38N2O6S2
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.22
• IUPAC Name: [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate
• SMILES: CCCCS(=O)(=O)Oc1cccc2c1COC(c1csc(C3CCN(C(=O)Cc4cc(C)ccc4C)CC3)n1)OC2
• InChI: InChI=1S/C31H38N2O6S2/c1-4-5-15-41(35,36)39-28-8-6-7-24-18-37-31(38-19-26(24)28)27-20-40-30(32-27)23-11-13-33(14-12-23)29(34)17-25-16-21(2)9-10-22(25)3/h6-10,16,20,23,31H,4-5,11-15,17-19H2,1-3H3
• InChIKey: AFSAURWNUOXGQJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate?

The IUPAC name of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate (CID 129239713) is [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate.

What is the SMILES notation for [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate?

The canonical SMILES for [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate is CCCCS(=O)(=O)Oc1cccc2c1COC(c1csc(C3CCN(C(=O)Cc4cc(C)ccc4C)CC3)n1)OC2.

What is the InChIKey of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate?

The InChIKey is AFSAURWNUOXGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6S2/c1-4-5-15-41(35,36)39-28-8-6-7-24-18-37-31(38-19-26(24)28)27-20-40-30(32-27)23-11-13-33(14-12-23)29(34)17-25-16-21(2)9-10-22(25)3/h6-10,16,20,23,31H,4-5,11-15,17-19H2,1-3H3.

What are the key properties of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate?

[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate has a molecular weight of 598.79 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,5-dihydro-2,4-benzodioxepin-6-yl] butane-1-sulfonate is sourced from PubChem (CID 129239713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).