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

C22H19FN4OS — CID 11538718

IUPAC1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C22H19FN4OS/c23-19-9-6-18(7-10-19)16-20-24-22(29-25-20)27-14-12-26(13-15-27)21(28)11-8-17-4-2-1-3-5-17/h1-7,9-10H,12-16H2
InChIKeyUOPUVFCSGWSDPG-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.97
Rot. Bonds3

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

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 11538718) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID11538718
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C22H19FN4OS/c23-19-9-6-18(7-10-19)16-20-24-22(29-25-20)27-14-12-26(13-15-27)21(28)11-8-17-4-2-1-3-5-17/h1-7,9-10H,12-16H2
InChIKeyUOPUVFCSGWSDPG-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.97
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 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one (CID 11538718) is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is UOPUVFCSGWSDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-19-9-6-18(7-10-19)16-20-24-22(29-25-20)27-14-12-26(13-15-27)21(28)11-8-17-4-2-1-3-5-17/h1-7,9-10H,12-16H2.
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 406.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 11538718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).