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

C25H25F4N5O3S — CID 66749341

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(phenoxymethyl)-4,5-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-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 66749341) has the molecular formula C25H25F4N5O3S and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(phenoxymethyl)-4,5-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-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 66749341
• Molecular Formula: C25H25F4N5O3S
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(Cn1nc(C(F)F)cc1C(F)F)N1CCC(c2nc(C3=NOC(COc4ccccc4)C3)cs2)CC1
• InChI: InChI=1S/C25H25F4N5O3S/c26-23(27)19-11-21(24(28)29)34(31-19)12-22(35)33-8-6-15(7-9-33)25-30-20(14-38-25)18-10-17(37-32-18)13-36-16-4-2-1-3-5-16/h1-5,11,14-15,17,23-24H,6-10,12-13H2
• InChIKey: OZDAMWIBPASBFK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 81.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(phenoxymethyl)-4,5-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-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 66749341) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(phenoxymethyl)-4,5-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-(phenoxymethyl)-4,5-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-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cn1nc(C(F)F)cc1C(F)F)N1CCC(c2nc(C3=NOC(COc4ccccc4)C3)cs2)CC1.

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

The InChIKey is OZDAMWIBPASBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O3S/c26-23(27)19-11-21(24(28)29)34(31-19)12-22(35)33-8-6-15(7-9-33)25-30-20(14-38-25)18-10-17(37-32-18)13-36-16-4-2-1-3-5-16/h1-5,11,14-15,17,23-24H,6-10,12-13H2.

What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(phenoxymethyl)-4,5-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-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 551.57 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 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-(phenoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66749341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).