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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Related Compounds

2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530558
2-[4-[3-(4-methylthiophen-2-yl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68532199
2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530712
2-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]-1,3-thiazole
CID 126858355
1-(3-fluorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 62052707
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-1,3-thiazole
CID 95866929
[3-fluoro-5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanol
CID 106529651
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
5-(4-fluorophenyl)-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3-oxazole
CID 18136751
[3-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]methanol
CID 43121061
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531

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).