5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione

C24H26N8OS — CID 139229723

IUPAC5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(N2CCN(c3nc(N4CCN(c5ccccc5)CC4)c4ccccc4n3)CC2)o1
InChIInChI=1S/C24H26N8OS/c34-24-28-27-23(33-24)32-16-14-31(15-17-32)22-25-20-9-5-4-8-19(20)21(26-22)30-12-10-29(11-13-30)18-6-2-1-3-7-18/h1-9H,10-17H2,(H,28,34)
InChIKeyUGJOWRAHMVDBJA-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.33
Rot. Bonds4

About 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione

5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139229723) has the molecular formula C24H26N8OS and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID139229723
Molecular FormulaC24H26N8OS
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(N2CCN(c3nc(N4CCN(c5ccccc5)CC4)c4ccccc4n3)CC2)o1
InChIInChI=1S/C24H26N8OS/c34-24-28-27-23(33-24)32-16-14-31(15-17-32)22-25-20-9-5-4-8-19(20)21(26-22)30-12-10-29(11-13-30)18-6-2-1-3-7-18/h1-9H,10-17H2,(H,28,34)
InChIKeyUGJOWRAHMVDBJA-UHFFFAOYSA-N
XLogP3.33
TPSA80.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione (CID 139229723) is 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(N2CCN(c3nc(N4CCN(c5ccccc5)CC4)c4ccccc4n3)CC2)o1.
What is the InChIKey of 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UGJOWRAHMVDBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8OS/c34-24-28-27-23(33-24)32-16-14-31(15-17-32)22-25-20-9-5-4-8-19(20)21(26-22)30-12-10-29(11-13-30)18-6-2-1-3-7-18/h1-9H,10-17H2,(H,28,34).
What are the key properties of 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 474.59 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139229723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).