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

C17H18FN3S — CID 68530558

IUPAC2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
SMILESCc1cc(C#CCN2CCN(c3nccs3)CC2)ccc1F
InChIInChI=1S/C17H18FN3S/c1-14-13-15(4-5-16(14)18)3-2-7-20-8-10-21(11-9-20)17-19-6-12-22-17/h4-6,12-13H,7-11H2,1H3
InChIKeyJUDCNHVOESDZEZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.76
Rot. Bonds2

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

2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 68530558) has the molecular formula C17H18FN3S and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
PubChem CID68530558
Molecular FormulaC17H18FN3S
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC Name2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
SMILESCc1cc(C#CCN2CCN(c3nccs3)CC2)ccc1F
InChIInChI=1S/C17H18FN3S/c1-14-13-15(4-5-16(14)18)3-2-7-20-8-10-21(11-9-20)17-19-6-12-22-17/h4-6,12-13H,7-11H2,1H3
InChIKeyJUDCNHVOESDZEZ-UHFFFAOYSA-N
XLogP2.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.76
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-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole (CID 68530558) is 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole is Cc1cc(C#CCN2CCN(c3nccs3)CC2)ccc1F.
What is the InChIKey of 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is JUDCNHVOESDZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3S/c1-14-13-15(4-5-16(14)18)3-2-7-20-8-10-21(11-9-20)17-19-6-12-22-17/h4-6,12-13H,7-11H2,1H3.
What are the key properties of 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 315.42 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 68530558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).