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

C29H31F4N5O3S — CID 123850860

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 123850860) has the molecular formula C29H31F4N5O3S and a molecular weight of 605.66 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 123850860
• Molecular Formula: C29H31F4N5O3S
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.21
• IUPAC Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(C)=CCOc1ccccc1C1C=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)NO1
• InChI: InChI=1S/C29H31F4N5O3S/c1-17(2)9-12-40-24-6-4-3-5-19(24)25-14-20(36-41-25)22-16-42-29(34-22)18-7-10-37(11-8-18)26(39)15-38-23(28(32)33)13-21(35-38)27(30)31/h3-6,9,13-14,16,18,25,27-28,36H,7-8,10-12,15H2,1-2H3
• InChIKey: XSGYPVGJLVJPER-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 123850860) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is CC(C)=CCOc1ccccc1C1C=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-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is XSGYPVGJLVJPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O3S/c1-17(2)9-12-40-24-6-4-3-5-19(24)25-14-20(36-41-25)22-16-42-29(34-22)18-7-10-37(11-8-18)26(39)15-38-23(28(32)33)13-21(35-38)27(30)31/h3-6,9,13-14,16,18,25,27-28,36H,7-8,10-12,15H2,1-2H3.

What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-[2-(3-methylbut-2-enoxy)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-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 605.66 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-methylbut-2-enoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123850860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).