3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one

C22H18F2N4OS — CID 11626003

IUPAC3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)N2CCN(c3nc(-c4ccc(F)cc4)ns3)CC2)cc1F
InChIInChI=1S/C22H18F2N4OS/c1-15-2-3-16(14-19(15)24)4-9-20(29)27-10-12-28(13-11-27)22-25-21(26-30-22)17-5-7-18(23)8-6-17/h2-3,5-8,14H,10-13H2,1H3
InChIKeyXPEIPWCEFUFLKZ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.49
Rot. Bonds2

About 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one

3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one (PubChem CID 11626003) has the molecular formula C22H18F2N4OS and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one
PubChem CID11626003
Molecular FormulaC22H18F2N4OS
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)N2CCN(c3nc(-c4ccc(F)cc4)ns3)CC2)cc1F
InChIInChI=1S/C22H18F2N4OS/c1-15-2-3-16(14-19(15)24)4-9-20(29)27-10-12-28(13-11-27)22-25-21(26-30-22)17-5-7-18(23)8-6-17/h2-3,5-8,14H,10-13H2,1H3
InChIKeyXPEIPWCEFUFLKZ-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one (CID 11626003) is 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one is Cc1ccc(C#CC(=O)N2CCN(c3nc(-c4ccc(F)cc4)ns3)CC2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is XPEIPWCEFUFLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS/c1-15-2-3-16(14-19(15)24)4-9-20(29)27-10-12-28(13-11-27)22-25-21(26-30-22)17-5-7-18(23)8-6-17/h2-3,5-8,14H,10-13H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 424.48 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 11626003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).