2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole

C16H15F2N3S — CID 68528637

IUPAC2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
SMILESFc1ccc(C#CCN2CCN(c3nccs3)CC2)c(F)c1
InChIInChI=1S/C16H15F2N3S/c17-14-4-3-13(15(18)12-14)2-1-6-20-7-9-21(10-8-20)16-19-5-11-22-16/h3-5,11-12H,6-10H2
InChIKeyWOJXEYZOCYWUOD-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.60
Rot. Bonds2

About 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole

2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 68528637) has the molecular formula C16H15F2N3S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
PubChem CID68528637
Molecular FormulaC16H15F2N3S
Molecular Weight319.38 g/mol
Exact Mass319.10
IUPAC Name2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
SMILESFc1ccc(C#CCN2CCN(c3nccs3)CC2)c(F)c1
InChIInChI=1S/C16H15F2N3S/c17-14-4-3-13(15(18)12-14)2-1-6-20-7-9-21(10-8-20)16-19-5-11-22-16/h3-5,11-12H,6-10H2
InChIKeyWOJXEYZOCYWUOD-UHFFFAOYSA-N
XLogP2.60
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole (CID 68528637) is 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole is Fc1ccc(C#CCN2CCN(c3nccs3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is WOJXEYZOCYWUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3S/c17-14-4-3-13(15(18)12-14)2-1-6-20-7-9-21(10-8-20)16-19-5-11-22-16/h3-5,11-12H,6-10H2.
What are the key properties of 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 319.38 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 68528637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).