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

C21H17FN4OS — CID 11538399

IUPAC3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H17FN4OS/c22-18-9-5-4-6-16(18)10-11-19(27)25-12-14-26(15-13-25)21-23-20(24-28-21)17-7-2-1-3-8-17/h1-9H,12-15H2
InChIKeyAURIGFDTRDAPEU-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.04
Rot. Bonds2

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

3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 11538399) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID11538399
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H17FN4OS/c22-18-9-5-4-6-16(18)10-11-19(27)25-12-14-26(15-13-25)21-23-20(24-28-21)17-7-2-1-3-8-17/h1-9H,12-15H2
InChIKeyAURIGFDTRDAPEU-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.04
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-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one (CID 11538399) is 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is AURIGFDTRDAPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c22-18-9-5-4-6-16(18)10-11-19(27)25-12-14-26(15-13-25)21-23-20(24-28-21)17-7-2-1-3-8-17/h1-9H,12-15H2.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one?
3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 392.46 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 11538399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).