3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole

C22H21FN4OS — CID 68533943

IUPAC3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOc1cccc(C#CCN2CCN(c3nc(-c4ccc(F)cc4)ns3)CC2)c1
InChIInChI=1S/C22H21FN4OS/c1-28-20-6-2-4-17(16-20)5-3-11-26-12-14-27(15-13-26)22-24-21(25-29-22)18-7-9-19(23)10-8-18/h2,4,6-10,16H,11-15H2,1H3
InChIKeyRVWQBIKPDRWQJC-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.53
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole

3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 68533943) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID68533943
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOc1cccc(C#CCN2CCN(c3nc(-c4ccc(F)cc4)ns3)CC2)c1
InChIInChI=1S/C22H21FN4OS/c1-28-20-6-2-4-17(16-20)5-3-11-26-12-14-27(15-13-26)22-24-21(25-29-22)18-7-9-19(23)10-8-18/h2,4,6-10,16H,11-15H2,1H3
InChIKeyRVWQBIKPDRWQJC-UHFFFAOYSA-N
XLogP3.53
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 68533943) is 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole is COc1cccc(C#CCN2CCN(c3nc(-c4ccc(F)cc4)ns3)CC2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is RVWQBIKPDRWQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-28-20-6-2-4-17(16-20)5-3-11-26-12-14-27(15-13-26)22-24-21(25-29-22)18-7-9-19(23)10-8-18/h2,4,6-10,16H,11-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 408.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[4-[3-(3-methoxyphenyl)prop-2-ynyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 68533943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).