1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone

C25H28N4O3S — CID 126176470

About 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone

1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 126176470) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 126176470
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C25H28N4O3S/c30-24(28-14-12-27(13-15-28)21-8-2-1-3-9-21)17-29-25(33)32-23(26-29)18-31-22-11-10-19-6-4-5-7-20(19)16-22/h1-3,8-11,16H,4-7,12-15,17-18H2
• InChIKey: SUWOZRCDLFOMRC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 63.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 126176470) is 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone is O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone?

The InChIKey is SUWOZRCDLFOMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-24(28-14-12-27(13-15-28)21-8-2-1-3-9-21)17-29-25(33)32-23(26-29)18-31-22-11-10-19-6-4-5-7-20(19)16-22/h1-3,8-11,16H,4-7,12-15,17-18H2.

What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone?

1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 464.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-phenylpiperazin-1-yl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 126176470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).