[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate

C29H34N2O7S2 — CID 129239618

About [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate

[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (PubChem CID 129239618) has the molecular formula C29H34N2O7S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
• PubChem CID: 129239618
• Molecular Formula: C29H34N2O7S2
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.18
• IUPAC Name: [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
• SMILES: COc1ccc(OS(C)(=O)=O)c2c1COC(c1csc(C3CCN(C(=O)Cc4cc(C)ccc4C)CC3)n1)OC2
• InChI: InChI=1S/C29H34N2O7S2/c1-18-5-6-19(2)21(13-18)14-27(32)31-11-9-20(10-12-31)28-30-24(17-39-28)29-36-15-22-23(16-37-29)26(38-40(4,33)34)8-7-25(22)35-3/h5-8,13,17,20,29H,9-12,14-16H2,1-4H3
• InChIKey: ILSUWOZCQFWWHV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?

The IUPAC name of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (CID 129239618) is [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate.

What is the SMILES notation for [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?

The canonical SMILES for [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is COc1ccc(OS(C)(=O)=O)c2c1COC(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]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?

The InChIKey is ILSUWOZCQFWWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S2/c1-18-5-6-19(2)21(13-18)14-27(32)31-11-9-20(10-12-31)28-30-24(17-39-28)29-36-15-22-23(16-37-29)26(38-40(4,33)34)8-7-25(22)35-3/h5-8,13,17,20,29H,9-12,14-16H2,1-4H3.

What are the key properties of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?

[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate has a molecular weight of 586.73 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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]-9-methoxy-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is sourced from PubChem (CID 129239618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).