3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione

C22H21N5OS — CID 71575471

IUPAC3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc3ccccc3n2)nn1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H21N5OS/c29-22-27(16-25-12-14-26(15-13-25)18-7-2-1-3-8-18)24-21(28-22)20-11-10-17-6-4-5-9-19(17)23-20/h1-11H,12-16H2
InChIKeyXHFQCFJXCOQQNQ-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.20
Rot. Bonds4

About 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione

3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione (PubChem CID 71575471) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
PubChem CID71575471
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccc3ccccc3n2)nn1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H21N5OS/c29-22-27(16-25-12-14-26(15-13-25)18-7-2-1-3-8-18)24-21(28-22)20-11-10-17-6-4-5-9-19(17)23-20/h1-11H,12-16H2
InChIKeyXHFQCFJXCOQQNQ-UHFFFAOYSA-N
XLogP4.20
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione (CID 71575471) is 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccc3ccccc3n2)nn1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is XHFQCFJXCOQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c29-22-27(16-25-12-14-26(15-13-25)18-7-2-1-3-8-18)24-21(28-22)20-11-10-17-6-4-5-9-19(17)23-20/h1-11H,12-16H2.
What are the key properties of 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione?
3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 403.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpiperazin-1-yl)methyl]-5-quinolin-2-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 71575471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).