2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-5-yl]benzaldehyde

C25H21F4N5O3S — CID 87323219

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

2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-5-yl]benzaldehyde (PubChem CID 87323219) has the molecular formula C25H21F4N5O3S and a molecular weight of 547.53 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]-1,2-oxazol-5-yl]benzaldehyde.

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]-1,2-oxazol-5-yl]benzaldehyde
• PubChem CID: 87323219
• Molecular Formula: C25H21F4N5O3S
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.13
• IUPAC Name: 2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-5-yl]benzaldehyde
• SMILES: O=Cc1ccccc1-c1cc(-c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)no1
• InChI: InChI=1S/C25H21F4N5O3S/c26-23(27)18-9-20(24(28)29)34(31-18)11-22(36)33-7-5-14(6-8-33)25-30-19(13-38-25)17-10-21(37-32-17)16-4-2-1-3-15(16)12-35/h1-4,9-10,12-14,23-24H,5-8,11H2
• InChIKey: TTYUHNCNMJDYQU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 94.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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]-1,2-oxazol-5-yl]benzaldehyde?

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]-1,2-oxazol-5-yl]benzaldehyde (CID 87323219) is 2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-5-yl]benzaldehyde.

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]-1,2-oxazol-5-yl]benzaldehyde?

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]-1,2-oxazol-5-yl]benzaldehyde is O=Cc1ccccc1-c1cc(-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]-1,2-oxazol-5-yl]benzaldehyde?

The InChIKey is TTYUHNCNMJDYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O3S/c26-23(27)18-9-20(24(28)29)34(31-18)11-22(36)33-7-5-14(6-8-33)25-30-19(13-38-25)17-10-21(37-32-17)16-4-2-1-3-15(16)12-35/h1-4,9-10,12-14,23-24H,5-8,11H2.

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]-1,2-oxazol-5-yl]benzaldehyde?

2-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-5-yl]benzaldehyde has a molecular weight of 547.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]-1,2-oxazol-5-yl]benzaldehyde is sourced from PubChem (CID 87323219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).