[3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate

C28H31FN2O6S2 — CID 129239683

About [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-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]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (PubChem CID 129239683) has the molecular formula C28H31FN2O6S2 and a molecular weight of 574.70 g/mol. Its IUPAC name is [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-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]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
• PubChem CID: 129239683
• Molecular Formula: C28H31FN2O6S2
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.16
• IUPAC Name: [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
• SMILES: Cc1ccc(C)c(CC(=O)N2CCC(c3nc(C4OCc5ccc(F)c(OS(C)(=O)=O)c5CO4)cs3)CC2)c1
• InChI: InChI=1S/C28H31FN2O6S2/c1-17-4-5-18(2)21(12-17)13-25(32)31-10-8-19(9-11-31)27-30-24(16-38-27)28-35-14-20-6-7-23(29)26(22(20)15-36-28)37-39(3,33)34/h4-7,12,16,19,28H,8-11,13-15H2,1-3H3
• InChIKey: FURGFJSHDHBPCO-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.93
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]-7-fluoro-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]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (CID 129239683) is [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-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]-7-fluoro-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]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is Cc1ccc(C)c(CC(=O)N2CCC(c3nc(C4OCc5ccc(F)c(OS(C)(=O)=O)c5CO4)cs3)CC2)c1.

What is the InChIKey of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?

The InChIKey is FURGFJSHDHBPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O6S2/c1-17-4-5-18(2)21(12-17)13-25(32)31-10-8-19(9-11-31)27-30-24(16-38-27)28-35-14-20-6-7-23(29)26(22(20)15-36-28)37-39(3,33)34/h4-7,12,16,19,28H,8-11,13-15H2,1-3H3.

What are the key properties of [3-[2-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-7-fluoro-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]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate has a molecular weight of 574.70 g/mol, XLogP of 4.93, 6 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]-7-fluoro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is sourced from PubChem (CID 129239683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).