2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol

C20H27F2N3OS — CID 51892492

About 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 51892492) has the molecular formula C20H27F2N3OS and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 51892492
• Molecular Formula: C20H27F2N3OS
• Molecular Weight: 395.52 g/mol
• Exact Mass: 395.18
• IUPAC Name: 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
• SMILES: CC(C)c1csc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)n1
• InChI: InChI=1S/C20H27F2N3OS/c1-14(2)19-13-27-20(23-19)12-24-6-7-25(16(11-24)5-8-26)10-15-3-4-17(21)18(22)9-15/h3-4,9,13-14,16,26H,5-8,10-12H2,1-2H3/t16-/m1/s1
• InChIKey: XPUQAKDJWAWVHX-MRXNPFEDSA-N
• XLogP: 3.61
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol (CID 51892492) is 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol is CC(C)c1csc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)n1.

What is the InChIKey of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?

The InChIKey is XPUQAKDJWAWVHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27F2N3OS/c1-14(2)19-13-27-20(23-19)12-24-6-7-25(16(11-24)5-8-26)10-15-3-4-17(21)18(22)9-15/h3-4,9,13-14,16,26H,5-8,10-12H2,1-2H3/t16-/m1/s1.

What are the key properties of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol?

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 395.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51892492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).