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

C28H25N5OS — CID 164608487

IUPAC3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccc3)nc3ccccc23)nn1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H25N5OS/c35-28-33(20-31-15-17-32(18-16-31)22-11-5-2-6-12-22)30-27(34-28)24-19-26(21-9-3-1-4-10-21)29-25-14-8-7-13-23(24)25/h1-14,19H,15-18,20H2
InChIKeyKPFCLKNELBMRSM-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.87
Rot. Bonds5

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

3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 164608487) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
PubChem CID164608487
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccc3)nc3ccccc23)nn1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H25N5OS/c35-28-33(20-31-15-17-32(18-16-31)22-11-5-2-6-12-22)30-27(34-28)24-19-26(21-9-3-1-4-10-21)29-25-14-8-7-13-23(24)25/h1-14,19H,15-18,20H2
InChIKeyKPFCLKNELBMRSM-UHFFFAOYSA-N
XLogP5.87
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.87
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-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (CID 164608487) is 3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cc(-c3ccccc3)nc3ccccc23)nn1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is KPFCLKNELBMRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c35-28-33(20-31-15-17-32(18-16-31)22-11-5-2-6-12-22)30-27(34-28)24-19-26(21-9-3-1-4-10-21)29-25-14-8-7-13-23(24)25/h1-14,19H,15-18,20H2.
What are the key properties of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
3-[(4-phenylpiperazin-1-yl)methyl]-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 479.61 g/mol, XLogP of 5.87, 5 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-(2-phenylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 164608487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).