2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C27H29F4N5O4S — CID 123355348

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 123355348) has the molecular formula C27H29F4N5O4S and a molecular weight of 595.62 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 123355348
• Molecular Formula: C27H29F4N5O4S
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.19
• IUPAC Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: COCCOc1ccccc1C1C=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)NO1
• InChI: InChI=1S/C27H29F4N5O4S/c1-38-10-11-39-22-5-3-2-4-17(22)23-13-18(34-40-23)20-15-41-27(32-20)16-6-8-35(9-7-16)24(37)14-36-21(26(30)31)12-19(33-36)25(28)29/h2-5,12-13,15-16,23,25-26,34H,6-11,14H2,1H3
• InChIKey: STVOWMKFLADTRC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 123355348) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is COCCOc1ccccc1C1C=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)NO1.

What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is STVOWMKFLADTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O4S/c1-38-10-11-39-22-5-3-2-4-17(22)23-13-18(34-40-23)20-15-41-27(32-20)16-6-8-35(9-7-16)24(37)14-36-21(26(30)31)12-19(33-36)25(28)29/h2-5,12-13,15-16,23,25-26,34H,6-11,14H2,1H3.

What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 595.62 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(2-methoxyethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).