[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate

C25H25F4N5O8S2 — CID 129239621

About [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate

[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (PubChem CID 129239621) has the molecular formula C25H25F4N5O8S2 and a molecular weight of 663.63 g/mol. Its IUPAC name is [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
• PubChem CID: 129239621
• Molecular Formula: C25H25F4N5O8S2
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.11
• IUPAC Name: [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate
• SMILES: CS(=O)(=O)Oc1ccc([N+](=O)[O-])c2c1COC(c1csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n1)OC2
• InChI: InChI=1S/C25H25F4N5O8S2/c1-44(38,39)42-20-3-2-18(34(36)37)14-10-40-25(41-11-15(14)20)17-12-43-24(30-17)13-4-6-32(7-5-13)21(35)9-33-19(23(28)29)8-16(31-33)22(26)27/h2-3,8,12-13,22-23,25H,4-7,9-11H2,1H3
• InChIKey: IBPRGZFMGJZHSU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 155.99 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?

The IUPAC name of [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate (CID 129239621) is [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate.

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

The canonical SMILES for [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is CS(=O)(=O)Oc1ccc([N+](=O)[O-])c2c1COC(c1csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n1)OC2.

What is the InChIKey of [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate?

The InChIKey is IBPRGZFMGJZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O8S2/c1-44(38,39)42-20-3-2-18(34(36)37)14-10-40-25(41-11-15(14)20)17-12-43-24(30-17)13-4-6-32(7-5-13)21(35)9-33-19(23(28)29)8-16(31-33)22(26)27/h2-3,8,12-13,22-23,25H,4-7,9-11H2,1H3.

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

[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate has a molecular weight of 663.63 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-9-nitro-1,5-dihydro-2,4-benzodioxepin-6-yl] methanesulfonate is sourced from PubChem (CID 129239621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).