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

C25H24ClF4N5O5S2 — CID 118510824

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

[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate (PubChem CID 118510824) has the molecular formula C25H24ClF4N5O5S2 and a molecular weight of 650.08 g/mol. Its IUPAC name is [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate
• PubChem CID: 118510824
• Molecular Formula: C25H24ClF4N5O5S2
• Molecular Weight: 650.08 g/mol
• Exact Mass: 649.08
• IUPAC Name: [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate
• SMILES: CS(=O)(=O)Oc1c(Cl)cccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
• InChI: InChI=1S/C25H24ClF4N5O5S2/c1-42(37,38)40-22-14(3-2-4-15(22)26)20-10-16(33-39-20)18-12-41-25(31-18)13-5-7-34(8-6-13)21(36)11-35-19(24(29)30)9-17(32-35)23(27)28/h2-4,9,12-13,20,23-24H,5-8,10-11H2,1H3
• InChIKey: WHSIVKQVCRLBGT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 115.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.08
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate (CID 118510824) is [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate.

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

The canonical SMILES for [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate is CS(=O)(=O)Oc1c(Cl)cccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1.

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

The InChIKey is WHSIVKQVCRLBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N5O5S2/c1-42(37,38)40-22-14(3-2-4-15(22)26)20-10-16(33-39-20)18-12-41-25(31-18)13-5-7-34(8-6-13)21(36)11-35-19(24(29)30)9-17(32-35)23(27)28/h2-4,9,12-13,20,23-24H,5-8,10-11H2,1H3.

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

[2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate has a molecular weight of 650.08 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-6-chlorophenyl] methanesulfonate is sourced from PubChem (CID 118510824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).