3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole

C21H20N4S — CID 68528255

IUPAC3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESC(#Cc1ccccc1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H20N4S/c1-3-8-18(9-4-1)10-7-13-24-14-16-25(17-15-24)21-22-20(23-26-21)19-11-5-2-6-12-19/h1-6,8-9,11-12H,13-17H2
InChIKeyRRPYMXXQOVNQKN-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.38
Rot. Bonds3

About 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole

3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 68528255) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID68528255
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESC(#Cc1ccccc1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H20N4S/c1-3-8-18(9-4-1)10-7-13-24-14-16-25(17-15-24)21-22-20(23-26-21)19-11-5-2-6-12-19/h1-6,8-9,11-12H,13-17H2
InChIKeyRRPYMXXQOVNQKN-UHFFFAOYSA-N
XLogP3.38
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.38
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-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole (CID 68528255) is 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole is C(#Cc1ccccc1)CN1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is RRPYMXXQOVNQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-3-8-18(9-4-1)10-7-13-24-14-16-25(17-15-24)21-22-20(23-26-21)19-11-5-2-6-12-19/h1-6,8-9,11-12H,13-17H2.
What are the key properties of 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole?
3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 360.49 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 68528255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).