2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

C21H25N3OS2 — CID 28872070

About 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 28872070) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• PubChem CID: 28872070
• Molecular Formula: C21H25N3OS2
• Molecular Weight: 399.59 g/mol
• Exact Mass: 399.14
• IUPAC Name: 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• SMILES: OCC[C@H]1CN(Cc2cnc(-c3ccccc3)s2)CCN1Cc1cccs1
• InChI: InChI=1S/C21H25N3OS2/c25-11-8-18-14-23(9-10-24(18)16-19-7-4-12-26-19)15-20-13-22-21(27-20)17-5-2-1-3-6-17/h1-7,12-13,18,25H,8-11,14-16H2/t18-/m0/s1
• InChIKey: QJAILLQEGIFLNU-SFHVURJKSA-N
• XLogP: 3.94
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (CID 28872070) is 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2cnc(-c3ccccc3)s2)CCN1Cc1cccs1.

What is the InChIKey of 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

The InChIKey is QJAILLQEGIFLNU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3OS2/c25-11-8-18-14-23(9-10-24(18)16-19-7-4-12-26-19)15-20-13-22-21(27-20)17-5-2-1-3-6-17/h1-7,12-13,18,25H,8-11,14-16H2/t18-/m0/s1.

What are the key properties of 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?

2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 399.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 28872070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).