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

C21H15F3N4OS — CID 11495639

IUPAC3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1F)N1CCN(c2nc(-c3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H15F3N4OS/c22-16-5-2-15(3-6-16)20-25-21(30-26-20)28-11-9-27(10-12-28)19(29)8-4-14-1-7-17(23)13-18(14)24/h1-3,5-7,13H,9-12H2
InChIKeyYLOMONZLDDNTAO-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.32
Rot. Bonds2

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

3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one (PubChem CID 11495639) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one
PubChem CID11495639
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1F)N1CCN(c2nc(-c3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H15F3N4OS/c22-16-5-2-15(3-6-16)20-25-21(30-26-20)28-11-9-27(10-12-28)19(29)8-4-14-1-7-17(23)13-18(14)24/h1-3,5-7,13H,9-12H2
InChIKeyYLOMONZLDDNTAO-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.32
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-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one (CID 11495639) is 3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccc(F)cc1F)N1CCN(c2nc(-c3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is YLOMONZLDDNTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c22-16-5-2-15(3-6-16)20-25-21(30-26-20)28-11-9-27(10-12-28)19(29)8-4-14-1-7-17(23)13-18(14)24/h1-3,5-7,13H,9-12H2.
What are the key properties of 3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one?
3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 428.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[4-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 11495639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).