3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

C18H19ClN4OS2 — CID 30726446

IUPAC3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccs2)nn1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN4OS2/c19-15-5-3-14(4-6-15)12-21-7-9-22(10-8-21)13-23-18(25)24-17(20-23)16-2-1-11-26-16/h1-6,11H,7-10,12-13H2
InChIKeyIICMAZBOZIVPOU-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.36
Rot. Bonds5

About 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (PubChem CID 30726446) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
PubChem CID30726446
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC Name3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccs2)nn1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19ClN4OS2/c19-15-5-3-14(4-6-15)12-21-7-9-22(10-8-21)13-23-18(25)24-17(20-23)16-2-1-11-26-16/h1-6,11H,7-10,12-13H2
InChIKeyIICMAZBOZIVPOU-UHFFFAOYSA-N
XLogP4.36
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.36
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-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (CID 30726446) is 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cccs2)nn1CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is IICMAZBOZIVPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c19-15-5-3-14(4-6-15)12-21-7-9-22(10-8-21)13-23-18(25)24-17(20-23)16-2-1-11-26-16/h1-6,11H,7-10,12-13H2.
What are the key properties of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 406.96 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 30726446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).